CID 165997726

[1-methyl-3-(trifluoromethyl)-1h-1,2,4-triazol-5-yl]methanol

Structural Information

Molecular Formula
C5H6F3N3O
SMILES
CN1C(=NC(=N1)C(F)(F)F)CO
InChI
InChI=1S/C5H6F3N3O/c1-11-3(2-12)9-4(10-11)5(6,7)8/h12H,2H2,1H3
InChIKey
ZGSCVLWWUKOAPJ-UHFFFAOYSA-N
Compound name
[2-methyl-5-(trifluoromethyl)-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

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.05358 132.1
[M+Na]+ 204.03552 143.1
[M-H]- 180.03902 127.4
[M+NH4]+ 199.08012 149.6
[M+K]+ 220.00946 140.8
[M+H-H2O]+ 164.04356 123.1
[M+HCOO]- 226.04450 148.6
[M+CH3COO]- 240.06015 177.2
[M+Na-2H]- 202.02097 136.9
[M]+ 181.04575 129.0
[M]- 181.04685 129.0
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.