CID 165470816

2138033-31-3

Structural Information

Molecular Formula
C7H10O4S
SMILES
COC(=O)C1(CCSC1)C(=O)O
InChI
InChI=1S/C7H10O4S/c1-11-6(10)7(5(8)9)2-3-12-4-7/h2-4H2,1H3,(H,8,9)
InChIKey
JZAWXMTXFVHNEH-UHFFFAOYSA-N
Compound name
3-methoxycarbonylthiolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.02998 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.037256 140.3
[M+Na]+ 213.019198 146.7
[M-H]- 189.022704 142.4
[M+NH4]+ 208.063803 162.9
[M+K]+ 228.993138 146.1
[M+H-H2O]+ 173.027240 136.5
[M+HCOO]- 235.028181 155.6
[M+CH3COO]- 249.043831 174.3
[M+Na-2H]- 211.004646 141.0
[M]+ 190.02943142 141.2
[M]- 190.03052858 141.2
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

No patent data available for this compound.