CID 21282668

1-(azidomethyl)-3-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C8H6F3N3
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CN=[N+]=[N-]
InChI
InChI=1S/C8H6F3N3/c9-8(10,11)7-3-1-2-6(4-7)5-13-14-12/h1-4H,5H2
InChIKey
OTNOZELYEDJCQH-UHFFFAOYSA-N
Compound name
1-(azidomethyl)-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

201.05138 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.05866 134.4
[M+Na]+ 224.04060 142.5
[M-H]- 200.04410 137.1
[M+NH4]+ 219.08520 153.8
[M+K]+ 240.01454 135.8
[M+H-H2O]+ 184.04864 130.1
[M+HCOO]- 246.04958 161.4
[M+CH3COO]- 260.06523 187.5
[M+Na-2H]- 222.02605 145.0
[M]+ 201.05083 128.4
[M]- 201.05193 128.4
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