PubChemLite - 110406-83-2 (C30H29F4N3O)

Structural Information

Molecular Formula

SMILES

C1CC(CCN(C1)CCC2=CC(=CC=C2)C(F)(F)F)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F

InChI

InChI=1S/C30H29F4N3O/c31-24-12-10-22(11-13-24)20-28-26-8-1-2-9-27(26)29(38)37(35-28)25-7-4-16-36(18-15-25)17-14-21-5-3-6-23(19-21)30(32,33)34/h1-3,5-6,8-13,19,25H,4,7,14-18,20H2

InChIKey

AATWNLJMROIPCT-UHFFFAOYSA-N

Compound name

4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one

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]+	524.23198	229.1
[M+Na]+	546.21392	235.2
[M-H]-	522.21742	233.4
[M+NH4]+	541.25852	231.0
[M+K]+	562.18786	229.7
[M+H-H2O]+	506.22196	212.4
[M+HCOO]-	568.22290	235.9
[M+CH3COO]-	582.23855	233.0
[M+Na-2H]-	544.19937	226.8
[M]+	523.22415	219.8
[M]-	523.22525	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.23198

229.1

[M+Na]+

546.21392

235.2

[M-H]-

522.21742

233.4

[M+NH4]+

541.25852

231.0

[M+K]+

562.18786

229.7

[M+H-H2O]+

506.22196

212.4

[M+HCOO]-

568.22290

235.9

[M+CH3COO]-

582.23855

233.0

[M+Na-2H]-

544.19937

226.8

[M]+

523.22415

219.8

[M]-

523.22525

219.8

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

110406-83-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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