CID 374300

Nsc651829

Structural Information

Molecular Formula
C17H13Cl3N2O
SMILES
CN1C(=O)CN2C(C2(Cl)Cl)(C3=C1C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C17H13Cl3N2O/c1-21-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)17(19,20)22(16)10-15(21)23/h2-9H,10H2,1H3
InChIKey
MBDAGNNYSNKUSM-UHFFFAOYSA-N
Compound name
1,1,8-trichloro-5-methyl-9b-phenyl-3H-azirino[1,2-d][1,4]benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.00934 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.01662 173.9
[M+Na]+ 388.99856 187.8
[M-H]- 365.00206 178.5
[M+NH4]+ 384.04316 186.0
[M+K]+ 404.97250 184.6
[M+H-H2O]+ 349.00660 165.4
[M+HCOO]- 411.00754 177.4
[M+CH3COO]- 425.02319 183.6
[M+Na-2H]- 386.98401 178.4
[M]+ 366.00879 176.9
[M]- 366.00989 176.9
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.