CID 115396638

[4-ethyl-5-(2-phenylethyl)-4h-1,2,4-triazol-3-yl]methanol

Structural Information

Molecular Formula
C13H17N3O
SMILES
CCN1C(=NN=C1CO)CCC2=CC=CC=C2
InChI
InChI=1S/C13H17N3O/c1-2-16-12(14-15-13(16)10-17)9-8-11-6-4-3-5-7-11/h3-7,17H,2,8-10H2,1H3
InChIKey
QQALGVKZSZTDIT-UHFFFAOYSA-N
Compound name
[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.13716 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 153.5
[M+Na]+ 254.12638 161.9
[M-H]- 230.12988 155.0
[M+NH4]+ 249.17098 168.7
[M+K]+ 270.10032 157.6
[M+H-H2O]+ 214.13442 144.5
[M+HCOO]- 276.13536 173.7
[M+CH3COO]- 290.15101 188.8
[M+Na-2H]- 252.11183 157.5
[M]+ 231.13661 154.9
[M]- 231.13771 154.9
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.