CID 3046489

62159-86-8

Structural Information

Molecular Formula
C16H14N4O6
SMILES
COC1(C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)CN1[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C16H14N4O6/c1-26-16(11-5-3-2-4-6-11)13-9-12(19(22)23)7-8-14(13)17-15(21)10-18(16)20(24)25/h2-9H,10H2,1H3,(H,17,21)
InChIKey
CVMINZNNCYAHTH-UHFFFAOYSA-N
Compound name
5-methoxy-4,7-dinitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.09134 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09862 183.9
[M+Na]+ 381.08056 187.6
[M-H]- 357.08406 188.9
[M+NH4]+ 376.12516 192.8
[M+K]+ 397.05450 181.5
[M+H-H2O]+ 341.08860 182.6
[M+HCOO]- 403.08954 201.3
[M+CH3COO]- 417.10519 200.9
[M+Na-2H]- 379.06601 192.8
[M]+ 358.09079 176.9
[M]- 358.09189 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.