CID 165470816

3-(methoxycarbonyl)thiolane-3-carboxylicacid

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]+ 191.03726 140.3
[M+Na]+ 213.01920 146.7
[M-H]- 189.02270 142.4
[M+NH4]+ 208.06380 162.9
[M+K]+ 228.99314 146.1
[M+H-H2O]+ 173.02724 136.5
[M+HCOO]- 235.02818 155.6
[M+CH3COO]- 249.04383 174.3
[M+Na-2H]- 211.00465 141.0
[M]+ 190.02943 141.2
[M]- 190.03053 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.