CID 71940

Rimazolium

Structural Information

Molecular Formula
C13H19N2O3
SMILES
CCOC(=O)C1=C[N+](=C2CCCC(N2C1=O)C)C
InChI
InChI=1S/C13H19N2O3/c1-4-18-13(17)10-8-14(3)11-7-5-6-9(2)15(11)12(10)16/h8-9H,4-7H2,1-3H3/q+1
InChIKey
JOWRFSPJFXLGGY-UHFFFAOYSA-N
Compound name
ethyl 1,6-dimethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

1605
Patents

251.13957 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14685 156.8
[M+Na]+ 274.12879 165.6
[M-H]- 250.13229 159.1
[M+NH4]+ 269.17339 172.7
[M+K]+ 290.10273 157.5
[M+H-H2O]+ 234.13683 152.0
[M+HCOO]- 296.13777 174.0
[M+CH3COO]- 310.15342 189.2
[M+Na-2H]- 272.11424 162.7
[M]+ 251.13902 157.5
[M]- 251.14012 157.5
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