CID 1547667

(2e)-3-(phenylsulfanyl)prop-2-enoic acid

Structural Information

Molecular Formula
C9H8O2S
SMILES
C1=CC=C(C=C1)S/C=C/C(=O)O
InChI
InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
InChIKey
QCLSYKCZWZYPIX-VOTSOKGWSA-N
Compound name
(E)-3-phenylsulfanylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

180
Patents

180.0245 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03178 136.2
[M+Na]+ 203.01372 143.6
[M-H]- 179.01722 138.6
[M+NH4]+ 198.05832 155.9
[M+K]+ 218.98766 140.0
[M+H-H2O]+ 163.02176 130.7
[M+HCOO]- 225.02270 153.8
[M+CH3COO]- 239.03835 175.0
[M+Na-2H]- 200.99917 139.4
[M]+ 180.02395 137.1
[M]- 180.02505 137.1
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