CID 9839500

Pd 150606

Structural Information

Molecular Formula
C9H7IO2S
SMILES
C1=CC(=CC=C1/C=C(/C(=O)O)\S)I
InChI
InChI=1S/C9H7IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-
InChIKey
DJCVSFWGKYHMKH-YVMONPNESA-N
Compound name
(Z)-3-(4-iodophenyl)-2-sulfanylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

101
References

103
Patents

305.92114 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.92842 151.4
[M+Na]+ 328.91036 152.0
[M-H]- 304.91386 147.0
[M+NH4]+ 323.95496 165.5
[M+K]+ 344.88430 154.5
[M+H-H2O]+ 288.91840 142.3
[M+HCOO]- 350.91934 162.8
[M+CH3COO]- 364.93499 188.4
[M+Na-2H]- 326.89581 140.4
[M]+ 305.92059 149.5
[M]- 305.92169 149.5
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