CID 16218291

15-sulfanylpentadecanoic acid

Structural Information

Molecular Formula
C15H30O2S
SMILES
C(CCCCCCCS)CCCCCCC(=O)O
InChI
InChI=1S/C15H30O2S/c16-15(17)13-11-9-7-5-3-1-2-4-6-8-10-12-14-18/h18H,1-14H2,(H,16,17)
InChIKey
YRUJXAGQQTXCKX-UHFFFAOYSA-N
Compound name
15-sulfanylpentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

274.19666 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20394 170.5
[M+Na]+ 297.18588 173.4
[M-H]- 273.18938 167.7
[M+NH4]+ 292.23048 186.6
[M+K]+ 313.15982 169.5
[M+H-H2O]+ 257.19392 164.1
[M+HCOO]- 319.19486 184.0
[M+CH3COO]- 333.21051 199.2
[M+Na-2H]- 295.17133 167.9
[M]+ 274.19611 176.8
[M]- 274.19721 176.8
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