CID 496724

Nsc697765

Structural Information

Molecular Formula
C12H11ClN2O2
SMILES
C1CC2C(=O)NC3=C(C=C(C=C3)Cl)C(=O)N2C1
InChI
InChI=1S/C12H11ClN2O2/c13-7-3-4-9-8(6-7)12(17)15-5-1-2-10(15)11(16)14-9/h3-4,6,10H,1-2,5H2,(H,14,16)
InChIKey
AUNHJVGFQWTEOA-UHFFFAOYSA-N
Compound name
2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.0509 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05818 152.1
[M+Na]+ 273.04012 161.9
[M-H]- 249.04362 154.9
[M+NH4]+ 268.08472 170.1
[M+K]+ 289.01406 159.3
[M+H-H2O]+ 233.04816 145.5
[M+HCOO]- 295.04910 163.8
[M+CH3COO]- 309.06475 163.5
[M+Na-2H]- 271.02557 155.2
[M]+ 250.05035 148.2
[M]- 250.05145 148.2
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

patents stripe