CID 209729

1-allyl-4-(3-methyl-5-isoxazolyl)pyridinium chloride

Structural Information

Molecular Formula
C12H13N2O
SMILES
CC1=NOC(=C1)C2=CC=[N+](C=C2)CC=C
InChI
InChI=1S/C12H13N2O/c1-3-6-14-7-4-11(5-8-14)12-9-10(2)13-15-12/h3-5,7-9H,1,6H2,2H3/q+1
InChIKey
HTQIVXYEQXCITK-UHFFFAOYSA-N
Compound name
3-methyl-5-(1-prop-2-enylpyridin-1-ium-4-yl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.10278 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.11006 144.6
[M+Na]+ 224.09200 154.2
[M-H]- 200.09550 150.1
[M+NH4]+ 219.13660 161.6
[M+K]+ 240.06594 146.2
[M+H-H2O]+ 184.10004 139.5
[M+HCOO]- 246.10098 167.0
[M+CH3COO]- 260.11663 178.1
[M+Na-2H]- 222.07745 152.8
[M]+ 201.10223 145.6
[M]- 201.10333 145.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.