CID 6441475

26398-93-6

Structural Information

Molecular Formula
C4H6O2S
SMILES
CS/C=C/C(=O)O
InChI
InChI=1S/C4H6O2S/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InChIKey
RCZLOQQOUWHMIS-NSCUHMNNSA-N
Compound name
(E)-3-methylsulfanylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

118.00885 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.01613 120.9
[M+Na]+ 140.99807 128.8
[M-H]- 117.00157 120.4
[M+NH4]+ 136.04267 143.2
[M+K]+ 156.97201 127.3
[M+H-H2O]+ 101.00611 116.8
[M+HCOO]- 163.00705 138.2
[M+CH3COO]- 177.02270 164.6
[M+Na-2H]- 138.98352 123.7
[M]+ 118.00830 122.3
[M]- 118.00940 122.3
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.