CID 654641

2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetic acid

Structural Information

Molecular Formula
C6H10O4S
SMILES
C1CS(=O)(=O)CC1CC(=O)O
InChI
InChI=1S/C6H10O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2,(H,7,8)
InChIKey
BWWAVFYRWZYKFE-UHFFFAOYSA-N
Compound name
2-(1,1-dioxothiolan-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

25
Patents

178.02998 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.037256 133.9
[M+Na]+ 201.019198 142.1
[M-H]- 177.022704 136.4
[M+NH4]+ 196.063803 157.3
[M+K]+ 216.993138 140.6
[M+H-H2O]+ 161.027240 130.5
[M+HCOO]- 223.028181 150.7
[M+CH3COO]- 237.043831 171.5
[M+Na-2H]- 199.004646 135.6
[M]+ 178.02943142 134.8
[M]- 178.03052858 134.8
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