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]+ 211.04234 143.4
[M+Na]+ 233.02428 150.8
[M-H]- 209.02778 146.0
[M+NH4]+ 228.06888 162.0
[M+K]+ 248.99822 148.0
[M+H-H2O]+ 193.03232 137.8
[M+HCOO]- 255.03326 159.8
[M+CH3COO]- 269.04891 182.0
[M+Na-2H]- 231.00973 144.5
[M]+ 210.03451 145.9
[M]- 210.03561 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.