CID 374303

Nsc651832

Structural Information

Molecular Formula
C19H13Cl3N2O
SMILES
C#CCN1C(=O)CN2C(C2(Cl)Cl)(C3=C1C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C19H13Cl3N2O/c1-2-10-23-16-9-8-14(20)11-15(16)18(13-6-4-3-5-7-13)19(21,22)24(18)12-17(23)25/h1,3-9,11H,10,12H2
InChIKey
DRVAPCONZJRVLU-UHFFFAOYSA-N
Compound name
1,1,8-trichloro-9b-phenyl-5-prop-2-ynyl-3H-azirino[1,2-d][1,4]benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.00934 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.01662 174.5
[M+Na]+ 412.99856 194.6
[M-H]- 389.00206 178.8
[M+NH4]+ 408.04316 186.1
[M+K]+ 428.97250 183.8
[M+H-H2O]+ 373.00660 163.8
[M+HCOO]- 435.00754 176.1
[M+CH3COO]- 449.02319 184.0
[M+Na-2H]- 410.98401 179.1
[M]+ 390.00879 174.2
[M]- 390.00989 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.