CID 23270603

766-14-3

Structural Information

Molecular Formula
C4H6O3S
SMILES
C1C(CS1=O)C(=O)O
InChI
InChI=1S/C4H6O3S/c5-4(6)3-1-8(7)2-3/h3H,1-2H2,(H,5,6)
InChIKey
BAPWHRLTLDYYSF-UHFFFAOYSA-N
Compound name
1-oxothietane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

134.00377 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.01105 118.3
[M+Na]+ 156.99299 124.2
[M-H]- 132.99649 120.7
[M+NH4]+ 152.03759 133.1
[M+K]+ 172.96693 126.3
[M+H-H2O]+ 117.00103 108.0
[M+HCOO]- 179.00197 133.9
[M+CH3COO]- 193.01762 170.4
[M+Na-2H]- 154.97844 120.4
[M]+ 134.00322 127.2
[M]- 134.00432 127.2
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