CID 109864

1h-benzimidazolesulfonic acid, 2-heptadecyl-

Structural Information

Molecular Formula
C24H40N2O3S
SMILES
CCCCCCCCCCCCCCCCCC1=NC2=C(N1)C=CC=C2S(=O)(=O)O
InChI
InChI=1S/C24H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25-21-18-17-19-22(24(21)26-23)30(27,28)29/h17-19H,2-16,20H2,1H3,(H,25,26)(H,27,28,29)
InChIKey
IYPGVIQTKUUMCD-UHFFFAOYSA-N
Compound name
2-heptadecyl-1H-benzimidazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

436.27597 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.28325 211.3
[M+Na]+ 459.26519 216.1
[M-H]- 435.26869 209.0
[M+NH4]+ 454.30979 220.7
[M+K]+ 475.23913 208.2
[M+H-H2O]+ 419.27323 203.1
[M+HCOO]- 481.27417 221.6
[M+CH3COO]- 495.28982 224.1
[M+Na-2H]- 457.25064 209.4
[M]+ 436.27542 220.1
[M]- 436.27652 220.1
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

patents stripe