CID 308183

2-(2-propen-1-ylthio)acetic acid

Structural Information

Molecular Formula
C5H8O2S
SMILES
C=CCSCC(=O)O
InChI
InChI=1S/C5H8O2S/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)
InChIKey
BLSMRHBHPHGMSV-UHFFFAOYSA-N
Compound name
2-prop-2-enylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

766
Patents

132.0245 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.03178 125.2
[M+Na]+ 155.01372 132.6
[M-H]- 131.01722 124.4
[M+NH4]+ 150.05832 146.9
[M+K]+ 170.98766 130.8
[M+H-H2O]+ 115.02176 120.8
[M+HCOO]- 177.02270 142.1
[M+CH3COO]- 191.03835 168.3
[M+Na-2H]- 152.99917 127.5
[M]+ 132.02395 127.1
[M]- 132.02505 127.1
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