CID 6450887

3-((3-methoxy-3-oxopropyl)thio)acrylic acid

Structural Information

Molecular Formula
C7H10O4S
SMILES
COC(=O)CCS/C=C\C(=O)O
InChI
InChI=1S/C7H10O4S/c1-11-7(10)3-5-12-4-2-6(8)9/h2,4H,3,5H2,1H3,(H,8,9)/b4-2-
InChIKey
NCYLXQXNNISTFT-RQOWECAXSA-N
Compound name
(Z)-3-(3-methoxy-3-oxopropyl)sulfanylprop-2-enoic 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 139.8
[M+Na]+ 213.019198 146.3
[M-H]- 189.022704 138.7
[M+NH4]+ 208.063803 159.0
[M+K]+ 228.993138 144.6
[M+H-H2O]+ 173.027240 134.7
[M+HCOO]- 235.028181 155.8
[M+CH3COO]- 249.043831 177.0
[M+Na-2H]- 211.004646 140.2
[M]+ 190.02943142 143.8
[M]- 190.03052858 143.8
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

No patent data available for this compound.