CID 369432

Nsc641202

Structural Information

Molecular Formula
C16H10ClN5O6
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)C(C=N2)NC(=O)C3=CC(=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H10ClN5O6/c17-9-3-8(4-11(5-9)22(27)28)15(23)20-14-7-18-12-2-1-10(21(25)26)6-13(12)19-16(14)24/h1-7,14H,(H,19,24)(H,20,23)
InChIKey
ZGHYXQZXLUYDJA-UHFFFAOYSA-N
Compound name
3-chloro-5-nitro-N-(8-nitro-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.03195 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.03923 191.4
[M+Na]+ 426.02117 195.6
[M-H]- 402.02467 196.1
[M+NH4]+ 421.06577 197.5
[M+K]+ 441.99511 189.4
[M+H-H2O]+ 386.02921 190.0
[M+HCOO]- 448.03015 206.1
[M+CH3COO]- 462.04580 209.0
[M+Na-2H]- 424.00662 198.6
[M]+ 403.03140 185.9
[M]- 403.03250 185.9
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.