CID 110309

1h-benzimidazolesulfonic acid, 2-heptadecyl-1-methyl-

Structural Information

Molecular Formula
C25H42N2O3S
SMILES
CCCCCCCCCCCCCCCCCC1=NC2=C(N1C)C(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C25H42N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26-22-19-18-20-23(31(28,29)30)25(22)27(24)2/h18-20H,3-17,21H2,1-2H3,(H,28,29,30)
InChIKey
XFLRDSHXDQDWQH-UHFFFAOYSA-N
Compound name
2-heptadecyl-3-methylbenzimidazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.29163 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.29891 216.2
[M+Na]+ 473.28085 221.8
[M-H]- 449.28435 215.5
[M+NH4]+ 468.32545 226.0
[M+K]+ 489.25479 214.6
[M+H-H2O]+ 433.28889 207.8
[M+HCOO]- 495.28983 227.6
[M+CH3COO]- 509.30548 230.6
[M+Na-2H]- 471.26630 213.5
[M]+ 450.29108 227.6
[M]- 450.29218 227.6
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.