CID 165792089

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

Structural Information

Molecular Formula
C8H4BrF3N4
SMILES
C1=CC(=C(C=C1Br)C2=NNN=N2)C(F)(F)F
InChI
InChI=1S/C8H4BrF3N4/c9-4-1-2-6(8(10,11)12)5(3-4)7-13-15-16-14-7/h1-3H,(H,13,14,15,16)
InChIKey
DRGHVKBYCVWBRD-UHFFFAOYSA-N
Compound name
5-[5-bromo-2-(trifluoromethyl)phenyl]-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.95715 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.96443 152.8
[M+Na]+ 314.94637 166.9
[M-H]- 290.94987 153.1
[M+NH4]+ 309.99097 168.2
[M+K]+ 330.92031 153.9
[M+H-H2O]+ 274.95441 148.9
[M+HCOO]- 336.95535 166.6
[M+CH3COO]- 350.97100 192.5
[M+Na-2H]- 312.93182 159.2
[M]+ 291.95660 166.6
[M]- 291.95770 166.6
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.