CID 165667568

2728725-81-1

Structural Information

Molecular Formula
C7H12O2S
SMILES
CSC1CC(C1)CC(=O)O
InChI
InChI=1S/C7H12O2S/c1-10-6-2-5(3-6)4-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKey
RRSDEAPMFWBOHX-UHFFFAOYSA-N
Compound name
2-(3-methylsulfanylcyclobutyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.0558 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.063076 129.8
[M+Na]+ 183.045018 134.4
[M-H]- 159.048524 131.8
[M+NH4]+ 178.089623 143.7
[M+K]+ 199.018958 135.9
[M+H-H2O]+ 143.053060 119.2
[M+HCOO]- 205.054001 144.1
[M+CH3COO]- 219.069651 178.0
[M+Na-2H]- 181.030466 130.3
[M]+ 160.05525142 139.0
[M]- 160.05634858 139.0
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.