CID 496523

Nsc692776

Structural Information

Molecular Formula
C14H15N3O5
SMILES
COCN1C2=C(C=CC(=C2)[N+](=O)[O-])C(=O)N3CCCC3C1=O
InChI
InChI=1S/C14H15N3O5/c1-22-8-16-12-7-9(17(20)21)4-5-10(12)13(18)15-6-2-3-11(15)14(16)19/h4-5,7,11H,2-3,6,8H2,1H3
InChIKey
DDWXJQSDRWQZNR-UHFFFAOYSA-N
Compound name
5-(methoxymethyl)-3-nitro-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.10117 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10845 168.1
[M+Na]+ 328.09039 174.5
[M-H]- 304.09389 172.6
[M+NH4]+ 323.13499 182.6
[M+K]+ 344.06433 171.7
[M+H-H2O]+ 288.09843 165.0
[M+HCOO]- 350.09937 185.7
[M+CH3COO]- 364.11502 200.3
[M+Na-2H]- 326.07584 172.7
[M]+ 305.10062 165.0
[M]- 305.10172 165.0
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.