CID 5999753

Nsc108798

Structural Information

Molecular Formula
C10H10O3S
SMILES
COC1=CC=CC=C1/C=C(/C(=O)O)\S
InChI
InChI=1S/C10H10O3S/c1-13-8-5-3-2-4-7(8)6-9(14)10(11)12/h2-6,14H,1H3,(H,11,12)/b9-6-
InChIKey
CYTWHBLSXGROPM-TWGQIWQCSA-N
Compound name
(Z)-3-(2-methoxyphenyl)-2-sulfanylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.03506 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.042336 143.4
[M+Na]+ 233.024278 150.8
[M-H]- 209.027784 146.0
[M+NH4]+ 228.068883 162.0
[M+K]+ 248.998218 148.0
[M+H-H2O]+ 193.032320 137.8
[M+HCOO]- 255.033261 159.8
[M+CH3COO]- 269.048911 182.0
[M+Na-2H]- 231.009726 144.5
[M]+ 210.03451142 145.9
[M]- 210.03560858 145.9
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.