CID 706933

5-[3-(trifluoromethyl)phenyl]-2h-1,2,3,4-tetrazole

Structural Information

Molecular Formula
C8H5F3N4
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NNN=N2
InChI
InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-2-5(4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)
InChIKey
KWSLGOVYXMQPPX-UHFFFAOYSA-N
Compound name
5-[3-(trifluoromethyl)phenyl]-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

45367
Patents

214.04663 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05391 140.7
[M+Na]+ 237.03585 151.1
[M-H]- 213.03935 137.6
[M+NH4]+ 232.08045 154.9
[M+K]+ 253.00979 146.3
[M+H-H2O]+ 197.04389 129.4
[M+HCOO]- 259.04483 156.2
[M+CH3COO]- 273.06048 181.6
[M+Na-2H]- 235.02130 147.0
[M]+ 214.04608 135.2
[M]- 214.04718 135.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe