CID 43525

Einecs 250-830-4

Structural Information

Molecular Formula
C18H15N5O5
SMILES
CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H15N5O5/c1-9(24)15(23-22-12-5-3-2-4-11(12)17(26)27)16(25)19-10-6-7-13-14(8-10)21-18(28)20-13/h2-8,15H,1H3,(H,19,25)(H,26,27)(H2,20,21,28)
InChIKey
YMFWVWDPPIWORA-UHFFFAOYSA-N
Compound name
2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

125
Patents

381.10733 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11461 182.9
[M+Na]+ 404.09655 188.6
[M-H]- 380.10005 187.7
[M+NH4]+ 399.14115 192.3
[M+K]+ 420.07049 185.3
[M+H-H2O]+ 364.10459 173.5
[M+HCOO]- 426.10553 204.6
[M+CH3COO]- 440.12118 223.1
[M+Na-2H]- 402.08200 185.9
[M]+ 381.10678 183.6
[M]- 381.10788 183.6
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