CID 4915543

Ethyl 2-[4-(n-isopropylcarbamimidoyl)phenyl]-1h-benzimidazole-5-carboxylate

Structural Information

Molecular Formula
C20H22N4O2
SMILES
CCOC(=O)C1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)C(=NC(C)C)N
InChI
InChI=1S/C20H22N4O2/c1-4-26-20(25)15-9-10-16-17(11-15)24-19(23-16)14-7-5-13(6-8-14)18(21)22-12(2)3/h5-12H,4H2,1-3H3,(H2,21,22)(H,23,24)
InChIKey
ASXITKJDYNIONT-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-3H-benzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.1743 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18158 185.1
[M+Na]+ 373.16352 191.8
[M-H]- 349.16702 190.3
[M+NH4]+ 368.20812 197.3
[M+K]+ 389.13746 186.9
[M+H-H2O]+ 333.17156 175.6
[M+HCOO]- 395.17250 206.0
[M+CH3COO]- 409.18815 219.3
[M+Na-2H]- 371.14897 186.1
[M]+ 350.17375 186.6
[M]- 350.17485 186.6
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

No patent data available for this compound.