CID 11579156

4-mercapto-4-methylpentanoic acid

Structural Information

Molecular Formula
C6H12O2S
SMILES
CC(C)(CCC(=O)O)S
InChI
InChI=1S/C6H12O2S/c1-6(2,9)4-3-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
InChIKey
SYIFSIGCMOMQRB-UHFFFAOYSA-N
Compound name
4-methyl-4-sulfanylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

441
Patents

148.0558 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.06308 131.1
[M+Na]+ 171.04502 138.2
[M-H]- 147.04852 130.4
[M+NH4]+ 166.08962 152.4
[M+K]+ 187.01896 137.1
[M+H-H2O]+ 131.05306 127.1
[M+HCOO]- 193.05400 146.1
[M+CH3COO]- 207.06965 172.5
[M+Na-2H]- 169.03047 133.7
[M]+ 148.05525 133.6
[M]- 148.05635 133.6
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