CID 39869140

3-[2-(1h-1,2,4-triazol-1-yl)ethoxy]aniline dihydrochloride

Structural Information

Molecular Formula
C10H12N4O
SMILES
C1=CC(=CC(=C1)OCCN2C=NC=N2)N
InChI
InChI=1S/C10H12N4O/c11-9-2-1-3-10(6-9)15-5-4-14-8-12-7-13-14/h1-3,6-8H,4-5,11H2
InChIKey
VMLCXEKPIHQIFY-UHFFFAOYSA-N
Compound name
3-[2-(1,2,4-triazol-1-yl)ethoxy]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.1011 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.108376 142.7
[M+Na]+ 227.090318 151.0
[M-H]- 203.093824 145.2
[M+NH4]+ 222.134923 158.7
[M+K]+ 243.064258 147.8
[M+H-H2O]+ 187.098360 133.3
[M+HCOO]- 249.099301 165.9
[M+CH3COO]- 263.114951 185.5
[M+Na-2H]- 225.075766 149.1
[M]+ 204.10055142 142.8
[M]- 204.10164858 142.8
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

No patent data available for this compound.