CID 19995976

1461726-89-5

Structural Information

Molecular Formula
C9H9NO2
SMILES
CC1=C(N=CC=C1)/C=C/C(=O)O
InChI
InChI=1S/C9H9NO2/c1-7-3-2-6-10-8(7)4-5-9(11)12/h2-6H,1H3,(H,11,12)/b5-4+
InChIKey
BTBTVPAYRMOTBK-SNAWJCMRSA-N
Compound name
(E)-3-(3-methylpyridin-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

163.06332 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 132.7
[M+Na]+ 186.05254 141.0
[M-H]- 162.05604 133.9
[M+NH4]+ 181.09714 151.5
[M+K]+ 202.02648 138.4
[M+H-H2O]+ 146.06058 126.6
[M+HCOO]- 208.06152 154.4
[M+CH3COO]- 222.07717 174.9
[M+Na-2H]- 184.03799 138.6
[M]+ 163.06277 132.4
[M]- 163.06387 132.4
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