CID 22431849

5-[(2-chloro-6-fluorophenyl)methyl]-2h-1,2,3,4-tetrazole

Structural Information

Molecular Formula
C8H6ClFN4
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NNN=N2)F
InChI
InChI=1S/C8H6ClFN4/c9-6-2-1-3-7(10)5(6)4-8-11-13-14-12-8/h1-3H,4H2,(H,11,12,13,14)
InChIKey
KSDYLDZZRANLBM-UHFFFAOYSA-N
Compound name
5-[(2-chloro-6-fluorophenyl)methyl]-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

212.0265 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03378 140.2
[M+Na]+ 235.01572 151.4
[M-H]- 211.01922 139.2
[M+NH4]+ 230.06032 155.4
[M+K]+ 250.98966 145.5
[M+H-H2O]+ 195.02376 130.3
[M+HCOO]- 257.02470 154.5
[M+CH3COO]- 271.04035 152.1
[M+Na-2H]- 233.00117 145.5
[M]+ 212.02595 139.5
[M]- 212.02705 139.5
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