CID 3072841

144850-34-0

Structural Information

Molecular Formula
C19H32N2O2S
SMILES
CCCCCCCCC1=NC(=S)N=C1CCCCCCCC(=O)O
InChI
InChI=1S/C19H32N2O2S/c1-2-3-4-5-7-10-13-16-17(21-19(24)20-16)14-11-8-6-9-12-15-18(22)23/h2-15H2,1H3,(H,22,23)
InChIKey
UQPRREXQVFENGF-UHFFFAOYSA-N
Compound name
8-(5-octyl-2-sulfanylideneimidazol-4-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.21844 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.22572 189.0
[M+Na]+ 375.20766 193.8
[M-H]- 351.21116 187.3
[M+NH4]+ 370.25226 201.4
[M+K]+ 391.18160 188.0
[M+H-H2O]+ 335.21570 180.8
[M+HCOO]- 397.21664 201.5
[M+CH3COO]- 411.23229 213.0
[M+Na-2H]- 373.19311 183.6
[M]+ 352.21789 196.2
[M]- 352.21899 196.2
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.