CID 1810568

2-(allylthio)nicotinic acid

Structural Information

Molecular Formula
C9H9NO2S
SMILES
C=CCSC1=C(C=CC=N1)C(=O)O
InChI
InChI=1S/C9H9NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h2-5H,1,6H2,(H,11,12)
InChIKey
KSBMXXMQUGZNSF-UHFFFAOYSA-N
Compound name
2-prop-2-enylsulfanylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

37
Patents

195.0354 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 139.3
[M+Na]+ 218.024618 147.6
[M-H]- 194.028124 140.6
[M+NH4]+ 213.069223 157.3
[M+K]+ 233.998558 143.9
[M+H-H2O]+ 178.032660 133.2
[M+HCOO]- 240.033601 155.6
[M+CH3COO]- 254.049251 179.4
[M+Na-2H]- 216.010066 141.9
[M]+ 195.03485142 141.2
[M]- 195.03594858 141.2
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