CID 3046725

62658-10-0

Structural Information

Molecular Formula
C17H14N4O7
SMILES
CC(=O)OC1(C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)CN1[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C17H14N4O7/c1-11(22)28-17(12-5-3-2-4-6-12)14-9-13(20(24)25)7-8-15(14)18-16(23)10-19(17)21(26)27/h2-9H,10H2,1H3,(H,18,23)
InChIKey
BIPBWKRVOQYJMX-UHFFFAOYSA-N
Compound name
(4,7-dinitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-5-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.08624 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.09352 189.1
[M+Na]+ 409.07546 192.0
[M-H]- 385.07896 193.9
[M+NH4]+ 404.12006 196.7
[M+K]+ 425.04940 186.6
[M+H-H2O]+ 369.08350 187.7
[M+HCOO]- 431.08444 205.5
[M+CH3COO]- 445.10009 204.6
[M+Na-2H]- 407.06091 197.0
[M]+ 386.08569 182.3
[M]- 386.08679 182.3
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.