CID 121754

29920-31-8

Structural Information

Molecular Formula
C21H19N5O7
SMILES
CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC(=CC(=C3)C(=O)OC)C(=O)OC
InChI
InChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-13-4-5-15-16(9-13)24-21(31)23-15)26-25-14-7-11(19(29)32-2)6-12(8-14)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)
InChIKey
IHRACTUONPFMSI-UHFFFAOYSA-N
Compound name
dimethyl 5-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

40
Patents

453.12845 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.13573 199.5
[M+Na]+ 476.11767 206.8
[M+NH4]+ 471.16227 200.3
[M+K]+ 492.09161 207.5
[M-H]- 452.12117 199.2
[M+Na-2H]- 474.10312 202.0
[M]+ 453.12790 199.5
[M]- 453.12900 199.5
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