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]+ 191.03726 139.8
[M+Na]+ 213.01920 146.3
[M-H]- 189.02270 138.7
[M+NH4]+ 208.06380 159.0
[M+K]+ 228.99314 144.6
[M+H-H2O]+ 173.02724 134.7
[M+HCOO]- 235.02818 155.8
[M+CH3COO]- 249.04383 177.0
[M+Na-2H]- 211.00465 140.2
[M]+ 190.02943 143.8
[M]- 190.03053 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.