CID 91647477

5-(chloromethyl)-2-(2,2,2-trifluoroethyl)-2h-1,2,3,4-tetrazole

Structural Information

Molecular Formula
C4H4ClF3N4
SMILES
C(C1=NN(N=N1)CC(F)(F)F)Cl
InChI
InChI=1S/C4H4ClF3N4/c5-1-3-9-11-12(10-3)2-4(6,7)8/h1-2H2
InChIKey
GEPMTTAOIJPLCV-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-2-(2,2,2-trifluoroethyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.00766 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.01494 132.9
[M+Na]+ 222.99688 144.4
[M-H]- 199.00038 127.5
[M+NH4]+ 218.04148 149.4
[M+K]+ 238.97082 140.9
[M+H-H2O]+ 183.00492 122.6
[M+HCOO]- 245.00586 144.8
[M+CH3COO]- 259.02151 180.6
[M+Na-2H]- 220.98233 138.8
[M]+ 200.00711 131.5
[M]- 200.00821 131.5
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

No patent data available for this compound.