CID 103697

Einecs 258-221-5

Structural Information

Molecular Formula
C17H14N6O5
SMILES
CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H14N6O5/c1-9(24)15(22-21-10-2-5-12(6-3-10)23(27)28)16(25)18-11-4-7-13-14(8-11)20-17(26)19-13/h2-8,15H,1H3,(H,18,25)(H2,19,20,26)
InChIKey
HXXOOSWHCMYQQV-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

382.10257 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.10985 179.0
[M+Na]+ 405.09179 183.4
[M-H]- 381.09529 185.0
[M+NH4]+ 400.13639 187.9
[M+K]+ 421.06573 176.1
[M+H-H2O]+ 365.09983 173.5
[M+HCOO]- 427.10077 203.7
[M+CH3COO]- 441.11642 217.5
[M+Na-2H]- 403.07724 186.6
[M]+ 382.10202 177.7
[M]- 382.10312 177.7
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

patents stripe