CID 6441475

(e)-3-(methylthio)acrylic acid

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

literature stripe

Patent stripe

patents stripe