CID 500347

Nsc692775

Structural Information

Molecular Formula
C12H11N3O4
SMILES
C1CC2C(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])C(=O)N2C1
InChI
InChI=1S/C12H11N3O4/c16-11-10-2-1-5-14(10)12(17)8-4-3-7(15(18)19)6-9(8)13-11/h3-4,6,10H,1-2,5H2,(H,13,16)
InChIKey
QLRLVUVGAUQSGD-UHFFFAOYSA-N
Compound name
3-nitro-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

0
Patents

261.07495 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08223 156.4
[M+Na]+ 284.06417 162.7
[M-H]- 260.06767 159.6
[M+NH4]+ 279.10877 171.8
[M+K]+ 300.03811 158.8
[M+H-H2O]+ 244.07221 153.7
[M+HCOO]- 306.07315 173.2
[M+CH3COO]- 320.08880 189.0
[M+Na-2H]- 282.04962 161.9
[M]+ 261.07440 149.4
[M]- 261.07550 149.4
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.