CID 294779

Nsc270349

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CC1=NC2=C(C=C(C=C2)[N+](=O)[O-])N=C(C1)C
InChI
InChI=1S/C11H11N3O2/c1-7-5-8(2)13-11-6-9(14(15)16)3-4-10(11)12-7/h3-4,6H,5H2,1-2H3
InChIKey
XGWOKQYGEIQKMO-UHFFFAOYSA-N
Compound name
2,4-dimethyl-7-nitro-3H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.08513 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09241 144.6
[M+Na]+ 240.07435 152.7
[M-H]- 216.07785 148.7
[M+NH4]+ 235.11895 160.4
[M+K]+ 256.04829 150.7
[M+H-H2O]+ 200.08239 141.7
[M+HCOO]- 262.08333 166.3
[M+CH3COO]- 276.09898 186.5
[M+Na-2H]- 238.05980 153.7
[M]+ 217.08458 142.0
[M]- 217.08568 142.0
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.