CID 101102054

1442400-65-8

Structural Information

Molecular Formula
C24H22N4O3
SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=N)N)C(=O)O
InChI
InChI=1S/C24H22N4O3/c1-2-31-24-27-20-9-5-8-19(23(29)30)21(20)28(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22(25)26/h3-13H,2,14H2,1H3,(H3,25,26)(H,29,30)
InChIKey
GLEVNSRDOQPXLD-UHFFFAOYSA-N
Compound name
3-[[4-(2-carbamimidoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

414.1692 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.17648 199.4
[M+Na]+ 437.15842 206.5
[M-H]- 413.16192 206.8
[M+NH4]+ 432.20302 207.9
[M+K]+ 453.13236 200.0
[M+H-H2O]+ 397.16646 188.8
[M+HCOO]- 459.16740 219.6
[M+CH3COO]- 473.18305 208.0
[M+Na-2H]- 435.14387 200.2
[M]+ 414.16865 200.7
[M]- 414.16975 200.7
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