CID 166331

72829-17-5

Structural Information

Molecular Formula
C25H23N4O3
SMILES
CCOC(=O)CN1C2=CC=CC=C2[N+](=C1C3=CC=C(O3)C4=NN(C=C4)C5=CC=CC=C5)C
InChI
InChI=1S/C25H23N4O3/c1-3-31-24(30)17-28-21-12-8-7-11-20(21)27(2)25(28)23-14-13-22(32-23)19-15-16-29(26-19)18-9-5-4-6-10-18/h4-16H,3,17H2,1-2H3/q+1
InChIKey
CPWNBQLRSKFCGX-UHFFFAOYSA-N
Compound name
ethyl 2-[3-methyl-2-[5-(1-phenylpyrazol-3-yl)furan-2-yl]benzimidazol-3-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

427.177 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18428 205.0
[M+Na]+ 450.16622 215.1
[M-H]- 426.16972 217.2
[M+NH4]+ 445.21082 213.8
[M+K]+ 466.14016 205.0
[M+H-H2O]+ 410.17426 197.2
[M+HCOO]- 472.17520 225.6
[M+CH3COO]- 486.19085 215.2
[M+Na-2H]- 448.15167 205.1
[M]+ 427.17645 212.3
[M]- 427.17755 212.3
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.