PubChemLite - 84671-54-5 (C24H22F3N3O2S)

Structural Information

Molecular Formula

SMILES

CN1C(CN=C(C2=C1C=C(C=C2)OC)C3=CSC=C3)CNC(=O)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C24H22F3N3O2S/c1-30-18(13-29-23(31)15-3-5-17(6-4-15)24(25,26)27)12-28-22(16-9-10-33-14-16)20-8-7-19(32-2)11-21(20)30/h3-11,14,18H,12-13H2,1-2H3,(H,29,31)

InChIKey

KGGNYHLUMIOPCS-UHFFFAOYSA-N

Compound name

N-[(8-methoxy-1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide

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]+	474.14578	209.3
[M+Na]+	496.12772	216.0
[M-H]-	472.13122	215.1
[M+NH4]+	491.17232	217.3
[M+K]+	512.10166	214.1
[M+H-H2O]+	456.13576	198.1
[M+HCOO]-	518.13670	219.1
[M+CH3COO]-	532.15235	216.3
[M+Na-2H]-	494.11317	206.9
[M]+	473.13795	207.1
[M]-	473.13905	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.14578

209.3

[M+Na]+

496.12772

216.0

[M-H]-

472.13122

215.1

[M+NH4]+

491.17232

217.3

[M+K]+

512.10166

214.1

[M+H-H2O]+

456.13576

198.1

[M+HCOO]-

518.13670

219.1

[M+CH3COO]-

532.15235

216.3

[M+Na-2H]-

494.11317

206.9

[M]+

473.13795

207.1

[M]-

473.13905

207.1

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

84671-54-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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