CID 71299017

3-methylthietane-3-carboxylic acid

Structural Information

Molecular Formula
C5H8O2S
SMILES
CC1(CSC1)C(=O)O
InChI
InChI=1S/C5H8O2S/c1-5(4(6)7)2-8-3-5/h2-3H2,1H3,(H,6,7)
InChIKey
WXZNWQGSKLASHM-UHFFFAOYSA-N
Compound name
3-methylthietane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

132.0245 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.03178 122.3
[M+Na]+ 155.01372 127.7
[M-H]- 131.01722 124.6
[M+NH4]+ 150.05832 139.0
[M+K]+ 170.98766 129.8
[M+H-H2O]+ 115.02176 113.3
[M+HCOO]- 177.02270 137.2
[M+CH3COO]- 191.03835 170.6
[M+Na-2H]- 152.99917 125.7
[M]+ 132.02395 130.8
[M]- 132.02505 130.8
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.