PubChemLite - Nsc641199 (C29H17Cl2FN2O2)

Structural Information

Molecular Formula

SMILES

C1C(NC2=C(C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O)N=C1C5=CC=C(C=C5)F)C6=CC(=C(C=C6)Cl)Cl

InChI

InChI=1S/C29H17Cl2FN2O2/c30-21-11-7-16(13-22(21)31)25-14-24(15-5-8-17(32)9-6-15)34-27-23(33-25)12-10-20-26(27)29(36)19-4-2-1-3-18(19)28(20)35/h1-13,25,33H,14H2

InChIKey

KVXHCTRHRDGXCS-UHFFFAOYSA-N

Compound name

4-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-4,5-dihydro-3H-naphtho[3,2-g][1,5]benzodiazepine-8,13-dione

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]+	515.07238	223.3
[M+Na]+	537.05432	236.3
[M-H]-	513.05782	230.5
[M+NH4]+	532.09892	230.8
[M+K]+	553.02826	230.2
[M+H-H2O]+	497.06236	211.4
[M+HCOO]-	559.06330	226.4
[M+CH3COO]-	573.07895	230.2
[M+Na-2H]-	535.03977	223.5
[M]+	514.06455	222.5
[M]-	514.06565	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.07238

223.3

[M+Na]+

537.05432

236.3

[M-H]-

513.05782

230.5

[M+NH4]+

532.09892

230.8

[M+K]+

553.02826

230.2

[M+H-H2O]+

497.06236

211.4

[M+HCOO]-

559.06330

226.4

[M+CH3COO]-

573.07895

230.2

[M+Na-2H]-

535.03977

223.5

[M]+

514.06455

222.5

[M]-

514.06565

222.5

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

Nsc641199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe