CID 374301

Nsc651830

Structural Information

Molecular Formula
C20H18Cl3N3O3
SMILES
CN1C2=C(C=C(C=C2)Cl)C3(C(N3C(C1=O)OC(=O)N(C)C)(Cl)Cl)C4=CC=CC=C4
InChI
InChI=1S/C20H18Cl3N3O3/c1-24(2)18(28)29-17-16(27)25(3)15-10-9-13(21)11-14(15)19(20(22,23)26(17)19)12-7-5-4-6-8-12/h4-11,17H,1-3H3
InChIKey
KKJMOKLDOLBGQK-UHFFFAOYSA-N
Compound name
(1,1,8-trichloro-5-methyl-4-oxo-9b-phenyl-3H-azirino[1,2-d][1,4]benzodiazepin-3-yl) N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.04138 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.04866 191.0
[M+Na]+ 476.03060 203.8
[M-H]- 452.03410 197.1
[M+NH4]+ 471.07520 200.6
[M+K]+ 492.00454 202.8
[M+H-H2O]+ 436.03864 183.2
[M+HCOO]- 498.03958 194.9
[M+CH3COO]- 512.05523 199.9
[M+Na-2H]- 474.01605 193.5
[M]+ 453.04083 197.9
[M]- 453.04193 197.9
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.