CID 5274471

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

Structural Information

Molecular Formula
C23H28N4O2
SMILES
CCCN1C2=C(C=C(C=C2)C(=O)OCC)N=C1C3=CC=C(C=C3)C(=NC(C)C)N
InChI
InChI=1S/C23H28N4O2/c1-5-13-27-20-12-11-18(23(28)29-6-2)14-19(20)26-22(27)17-9-7-16(8-10-17)21(24)25-15(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H2,24,25)
InChIKey
NVBKDBBZVVOFPH-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.22122 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.22850 199.4
[M+Na]+ 415.21044 206.0
[M-H]- 391.21394 205.7
[M+NH4]+ 410.25504 210.8
[M+K]+ 431.18438 201.3
[M+H-H2O]+ 375.21848 189.2
[M+HCOO]- 437.21942 220.6
[M+CH3COO]- 451.23507 231.7
[M+Na-2H]- 413.19589 198.3
[M]+ 392.22067 204.0
[M]- 392.22177 204.0
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.