CID 20041340

4-(methylsulfanyl)but-2-enoic acid

Structural Information

Molecular Formula
C5H8O2S
SMILES
CSC/C=C/C(=O)O
InChI
InChI=1S/C5H8O2S/c1-8-4-2-3-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+
InChIKey
GBPDISIWPKOYEX-NSCUHMNNSA-N
Compound name
(E)-4-methylsulfanylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

132.0245 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.03178 125.4
[M+Na]+ 155.01372 132.9
[M-H]- 131.01722 124.7
[M+NH4]+ 150.05832 147.2
[M+K]+ 170.98766 131.1
[M+H-H2O]+ 115.02176 121.1
[M+HCOO]- 177.02270 142.3
[M+CH3COO]- 191.03835 167.6
[M+Na-2H]- 152.99917 127.7
[M]+ 132.02395 127.2
[M]- 132.02505 127.2
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

patents stripe