CID 122669101

2287333-78-0

Structural Information

Molecular Formula
C7H12O4S
SMILES
CC1CC(CCS1(=O)=O)C(=O)O
InChI
InChI=1S/C7H12O4S/c1-5-4-6(7(8)9)2-3-12(5,10)11/h5-6H,2-4H2,1H3,(H,8,9)
InChIKey
WJGPPSANQXLPMY-UHFFFAOYSA-N
Compound name
2-methyl-1,1-dioxothiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

192.04562 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.05290 135.3
[M+Na]+ 215.03484 142.8
[M-H]- 191.03834 137.6
[M+NH4]+ 210.07944 156.5
[M+K]+ 231.00878 141.2
[M+H-H2O]+ 175.04288 131.5
[M+HCOO]- 237.04382 149.6
[M+CH3COO]- 251.05947 176.1
[M+Na-2H]- 213.02029 137.3
[M]+ 192.04507 134.8
[M]- 192.04617 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

No literature data available for this compound.

Patent stripe

patents stripe