CID 3079925

Propanoic acid, 3-(heptylthio)-, ammonium salt

Structural Information

Molecular Formula
C10H20O2S
SMILES
CCCCCCCSCCC(=O)O
InChI
InChI=1S/C10H20O2S/c1-2-3-4-5-6-8-13-9-7-10(11)12/h2-9H2,1H3,(H,11,12)
InChIKey
KKEBOHMFBHZYCW-UHFFFAOYSA-N
Compound name
3-heptylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

204.11841 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12569 148.7
[M+Na]+ 227.10763 153.7
[M-H]- 203.11113 146.9
[M+NH4]+ 222.15223 167.6
[M+K]+ 243.08157 151.1
[M+H-H2O]+ 187.11567 143.2
[M+HCOO]- 249.11661 163.8
[M+CH3COO]- 263.13226 184.3
[M+Na-2H]- 225.09308 148.5
[M]+ 204.11786 153.1
[M]- 204.11896 153.1
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