CID 329113

6-sulfanylhexanoic acid

Structural Information

Molecular Formula
C6H12O2S
SMILES
C(CCC(=O)O)CCS
InChI
InChI=1S/C6H12O2S/c7-6(8)4-2-1-3-5-9/h9H,1-5H2,(H,7,8)
InChIKey
CMNQZZPAVNBESS-UHFFFAOYSA-N
Compound name
6-sulfanylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2399
Patents

148.0558 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.06308 130.9
[M+Na]+ 171.04502 137.6
[M-H]- 147.04852 129.9
[M+NH4]+ 166.08962 152.0
[M+K]+ 187.01896 136.1
[M+H-H2O]+ 131.05306 126.2
[M+HCOO]- 193.05400 147.3
[M+CH3COO]- 207.06965 172.2
[M+Na-2H]- 169.03047 132.7
[M]+ 148.05525 133.8
[M]- 148.05635 133.8
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