CID 63900635

1,1,1-trifluoro-3-(1h-1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C5H6F3N3O
SMILES
C1=NN(C=N1)CC(C(F)(F)F)O
InChI
InChI=1S/C5H6F3N3O/c6-5(7,8)4(12)1-11-3-9-2-10-11/h2-4,12H,1H2
InChIKey
MHXRAXSFWAVWBF-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 140.8
[M-H]- 180.03902 126.6
[M+NH4]+ 199.08012 148.8
[M+K]+ 220.00946 139.1
[M+H-H2O]+ 164.04356 122.3
[M+HCOO]- 226.04450 147.6
[M+CH3COO]- 240.06015 175.8
[M+Na-2H]- 202.02097 137.1
[M]+ 181.04575 127.5
[M]- 181.04685 127.5
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

patents stripe