CID 209731

1-cyclopropylmethyl-4-(3-methyl-5-isoxazolyl)-pyridinium bromide

Structural Information

Molecular Formula
C13H15N2O
SMILES
CC1=NOC(=C1)C2=CC=[N+](C=C2)CC3CC3
InChI
InChI=1S/C13H15N2O/c1-10-8-13(16-14-10)12-4-6-15(7-5-12)9-11-2-3-11/h4-8,11H,2-3,9H2,1H3/q+1
InChIKey
QKFWUMARQCQIRN-UHFFFAOYSA-N
Compound name
5-[1-(cyclopropylmethyl)pyridin-1-ium-4-yl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.11844 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.12572 145.2
[M+Na]+ 238.10766 155.9
[M-H]- 214.11116 154.2
[M+NH4]+ 233.15226 156.8
[M+K]+ 254.08160 147.7
[M+H-H2O]+ 198.11570 139.4
[M+HCOO]- 260.11664 167.6
[M+CH3COO]- 274.13229 184.0
[M+Na-2H]- 236.09311 153.2
[M]+ 215.11789 147.9
[M]- 215.11899 147.9
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.