CID 57911496

1713163-23-5

Structural Information

Molecular Formula
C7H12O4S
SMILES
CC1(CCS(=O)(=O)CC1)C(=O)O
InChI
InChI=1S/C7H12O4S/c1-7(6(8)9)2-4-12(10,11)5-3-7/h2-5H2,1H3,(H,8,9)
InChIKey
ATQHGENFZNCQDE-UHFFFAOYSA-N
Compound name
4-methyl-1,1-dioxothiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

192.04562 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.05290 135.3
[M+Na]+ 215.03484 142.7
[M-H]- 191.03834 137.5
[M+NH4]+ 210.07944 158.2
[M+K]+ 231.00878 141.5
[M+H-H2O]+ 175.04288 132.3
[M+HCOO]- 237.04382 149.6
[M+CH3COO]- 251.05947 174.7
[M+Na-2H]- 213.02029 139.5
[M]+ 192.04507 135.0
[M]- 192.04617 135.0
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