CID 17754166

2-(thiomethylene)-4-methylpentanoic acid

Structural Information

Molecular Formula
C7H14O2S
SMILES
CC(C)C[C@H](CS)C(=O)O
InChI
InChI=1S/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1
InChIKey
GCTDRFXPPSVRRP-ZCFIWIBFSA-N
Compound name
(2S)-4-methyl-2-(sulfanylmethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

162.07146 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.07874 135.7
[M+Na]+ 185.06068 141.4
[M-H]- 161.06418 134.7
[M+NH4]+ 180.10528 156.1
[M+K]+ 201.03462 140.6
[M+H-H2O]+ 145.06872 131.0
[M+HCOO]- 207.06966 149.7
[M+CH3COO]- 221.08531 177.0
[M+Na-2H]- 183.04613 134.8
[M]+ 162.07091 137.8
[M]- 162.07201 137.8
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