CID 81665545

[4-(2,2,2-trifluoroethyl)-4h-1,2,4-triazol-3-yl]methanol

Structural Information

Molecular Formula
C5H6F3N3O
SMILES
C1=NN=C(N1CC(F)(F)F)CO
InChI
InChI=1S/C5H6F3N3O/c6-5(7,8)2-11-3-9-10-4(11)1-12/h3,12H,1-2H2
InChIKey
NAKNYZUIDUBMNF-UHFFFAOYSA-N
Compound name
[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.0463 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.05358 132.0
[M+Na]+ 204.03552 142.1
[M-H]- 180.03902 126.9
[M+NH4]+ 199.08012 149.2
[M+K]+ 220.00946 139.9
[M+H-H2O]+ 164.04356 122.6
[M+HCOO]- 226.04450 148.6
[M+CH3COO]- 240.06015 176.1
[M+Na-2H]- 202.02097 137.6
[M]+ 181.04575 128.5
[M]- 181.04685 128.5
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.