CID 59089

Heptanoic acid, 7-isopropylthio-

Structural Information

Molecular Formula
C10H20O2S
SMILES
CC(C)SCCCCCCC(=O)O
InChI
InChI=1S/C10H20O2S/c1-9(2)13-8-6-4-3-5-7-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChIKey
NFWKZYBIWDXGQR-UHFFFAOYSA-N
Compound name
7-propan-2-ylsulfanylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11841 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12569 149.1
[M+Na]+ 227.10763 153.8
[M-H]- 203.11113 147.4
[M+NH4]+ 222.15223 168.0
[M+K]+ 243.08157 151.8
[M+H-H2O]+ 187.11567 143.7
[M+HCOO]- 249.11661 163.2
[M+CH3COO]- 263.13226 185.1
[M+Na-2H]- 225.09308 147.8
[M]+ 204.11786 152.9
[M]- 204.11896 152.9
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.