CID 25535

12236-62-3

Structural Information

Molecular Formula
C17H13ClN6O5
SMILES
CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=C(C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27)
InChIKey
DLQMNSDNQWLFSS-UHFFFAOYSA-N
Compound name
2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

325
Patents

416.0636 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.07088 186.0
[M+Na]+ 439.05282 197.0
[M+NH4]+ 434.09742 189.7
[M+K]+ 455.02676 197.4
[M-H]- 415.05632 189.2
[M+Na-2H]- 437.03827 191.0
[M]+ 416.06305 188.0
[M]- 416.06415 188.0
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

patents stripe