CID 3522585

16-mercaptohexadecanoic acid

Structural Information

Molecular Formula
C16H32O2S
SMILES
C(CCCCCCCC(=O)O)CCCCCCCS
InChI
InChI=1S/C16H32O2S/c17-16(18)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19/h19H,1-15H2,(H,17,18)
InChIKey
INOAASCWQMFJQA-UHFFFAOYSA-N
Compound name
16-sulfanylhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

113
References

2131
Patents

288.2123 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.21958 174.8
[M+Na]+ 311.20152 177.2
[M-H]- 287.20502 171.9
[M+NH4]+ 306.24612 190.3
[M+K]+ 327.17546 173.2
[M+H-H2O]+ 271.20956 168.2
[M+HCOO]- 333.21050 188.0
[M+CH3COO]- 347.22615 202.1
[M+Na-2H]- 309.18697 171.7
[M]+ 288.21175 181.5
[M]- 288.21285 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe