CID 11551417

862893-80-9

Structural Information

Molecular Formula
C14H18N3
SMILES
CC1=CC(=C(C(=C1)C)N2C=[N+]3CCCC3=N2)C
InChI
InChI=1S/C14H18N3/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17/h7-9H,4-6H2,1-3H3/q+1
InChIKey
AZIYTVITJJAYBR-UHFFFAOYSA-N
Compound name
2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

228.15007 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.157346 154.9
[M+Na]+ 251.139288 165.3
[M-H]- 227.142794 159.9
[M+NH4]+ 246.183893 174.0
[M+K]+ 267.113228 155.7
[M+H-H2O]+ 211.147330 149.4
[M+HCOO]- 273.148271 175.0
[M+CH3COO]- 287.163921 186.3
[M+Na-2H]- 249.124736 158.8
[M]+ 228.14952142 154.8
[M]- 228.15061858 154.8
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