PubChemLite - 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea (C23H16BrF3N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=C(C=C(C=C4)Br)C(F)(F)F

InChI

InChI=1S/C23H16BrF3N4O2/c24-14-10-11-18(16(12-14)23(25,26)27)29-22(33)31-20-21(32)28-17-9-5-4-8-15(17)19(30-20)13-6-2-1-3-7-13/h1-12,20H,(H,28,32)(H2,29,31,33)

InChIKey

ZPDHGUSQUWKFEG-UHFFFAOYSA-N

Compound name

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	517.04818	210.8
[M+Na]+	539.03012	219.0
[M-H]-	515.03362	217.2
[M+NH4]+	534.07472	217.7
[M+K]+	555.00406	210.2
[M+H-H2O]+	499.03816	204.7
[M+HCOO]-	561.03910	222.3
[M+CH3COO]-	575.05475	218.3
[M+Na-2H]-	537.01557	214.1
[M]+	516.04035	219.9
[M]-	516.04145	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.04818

210.8

[M+Na]+

539.03012

219.0

[M-H]-

515.03362

217.2

[M+NH4]+

534.07472

217.7

[M+K]+

555.00406

210.2

[M+H-H2O]+

499.03816

204.7

[M+HCOO]-

561.03910

222.3

[M+CH3COO]-

575.05475

218.3

[M+Na-2H]-

537.01557

214.1

[M]+

516.04035

219.9

[M]-

516.04145

219.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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