CID 20838651

1-(4-chlorophenyl)-4,4-dimethyl-2-(triazol-1-yl)pentan-3-ol

Structural Information

Molecular Formula
C15H20ClN3O
SMILES
CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=CN=N2)O
InChI
InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-9-8-17-18-19)10-11-4-6-12(16)7-5-11/h4-9,13-14,20H,10H2,1-3H3
InChIKey
FDZWGKUPMDJLAJ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4,4-dimethyl-2-(triazol-1-yl)pentan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1295 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.136776 169.0
[M+Na]+ 316.118718 176.1
[M-H]- 292.122224 170.3
[M+NH4]+ 311.163323 182.2
[M+K]+ 332.092658 171.1
[M+H-H2O]+ 276.126760 160.4
[M+HCOO]- 338.127701 180.2
[M+CH3COO]- 352.143351 198.7
[M+Na-2H]- 314.104166 170.7
[M]+ 293.12895142 170.8
[M]- 293.13004858 170.8
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.