CID 4915544

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

Structural Information

Molecular Formula
C25H24N4O2
SMILES
CCOC(=O)C1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)C(=NCCC4=CC=CC=C4)N
InChI
InChI=1S/C25H24N4O2/c1-2-31-25(30)20-12-13-21-22(16-20)29-24(28-21)19-10-8-18(9-11-19)23(26)27-15-14-17-6-4-3-5-7-17/h3-13,16H,2,14-15H2,1H3,(H2,26,27)(H,28,29)
InChIKey
UQDFSCCALNRNFG-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-3H-benzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.1899 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.19718 200.3
[M+Na]+ 435.17912 206.0
[M-H]- 411.18262 208.0
[M+NH4]+ 430.22372 209.2
[M+K]+ 451.15306 199.0
[M+H-H2O]+ 395.18716 188.9
[M+HCOO]- 457.18810 221.5
[M+CH3COO]- 471.20375 208.6
[M+Na-2H]- 433.16457 202.2
[M]+ 412.18935 201.2
[M]- 412.19045 201.2
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

No patent data available for this compound.