CID 35810

N-propyl-benzimidazole-3-ethylamine dioxalate

Structural Information

Molecular Formula
C12H18N3
SMILES
CCCNCC[N+]1=CNC2=CC=CC=C21
InChI
InChI=1S/C12H17N3/c1-2-7-13-8-9-15-10-14-11-5-3-4-6-12(11)15/h3-6,10,13H,2,7-9H2,1H3/p+1
InChIKey
KMGFCNUNBKPZON-UHFFFAOYSA-O
Compound name
N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.15007 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.157346 145.6
[M+Na]+ 227.139288 153.7
[M-H]- 203.142794 146.5
[M+NH4]+ 222.183893 163.9
[M+K]+ 243.113228 143.6
[M+H-H2O]+ 187.147330 140.7
[M+HCOO]- 249.148271 168.0
[M+CH3COO]- 263.163921 179.6
[M+Na-2H]- 225.124736 155.6
[M]+ 204.14952142 145.2
[M]- 204.15061858 145.2
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.