CID 23270602

Thietane-3-carboxylic acid

Structural Information

Molecular Formula
C4H6O2S
SMILES
C1C(CS1)C(=O)O
InChI
InChI=1S/C4H6O2S/c5-4(6)3-1-7-2-3/h3H,1-2H2,(H,5,6)
InChIKey
BDIPXAVHQNFRNU-UHFFFAOYSA-N
Compound name
thietane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

68
Patents

118.00885 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.016126 116.4
[M+Na]+ 140.998068 121.4
[M-H]- 117.001574 118.6
[M+NH4]+ 136.042673 131.6
[M+K]+ 156.972008 123.7
[M+H-H2O]+ 101.006110 106.1
[M+HCOO]- 163.007051 131.7
[M+CH3COO]- 177.022701 168.1
[M+Na-2H]- 138.983516 119.1
[M]+ 118.00830142 124.2
[M]- 118.00939858 124.2
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