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]+ 232.144436 153.5
[M+Na]+ 254.126378 161.9
[M-H]- 230.129884 155.0
[M+NH4]+ 249.170983 168.7
[M+K]+ 270.100318 157.6
[M+H-H2O]+ 214.134420 144.5
[M+HCOO]- 276.135361 173.7
[M+CH3COO]- 290.151011 188.8
[M+Na-2H]- 252.111826 157.5
[M]+ 231.13661142 154.9
[M]- 231.13770858 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.