CID 21116187

Butanoic acid, 2-(hexadecylthio)-3-methyl-

Structural Information

Molecular Formula
C21H42O2S
SMILES
CCCCCCCCCCCCCCCCSC(C(C)C)C(=O)O
InChI
InChI=1S/C21H42O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(19(2)3)21(22)23/h19-20H,4-18H2,1-3H3,(H,22,23)
InChIKey
YEHFDLIBBSRXMU-UHFFFAOYSA-N
Compound name
2-hexadecylsulfanyl-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

358.29056 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.29784 197.6
[M+Na]+ 381.27978 197.4
[M-H]- 357.28328 193.8
[M+NH4]+ 376.32438 210.1
[M+K]+ 397.25372 193.1
[M+H-H2O]+ 341.28782 190.3
[M+HCOO]- 403.28876 207.1
[M+CH3COO]- 417.30441 218.4
[M+Na-2H]- 379.26523 189.8
[M]+ 358.29001 204.9
[M]- 358.29111 204.9
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.