CID 14896212

196820-30-1

Structural Information

Molecular Formula
C8H6F3N3
SMILES
C1=CC(=CC(=C1)N)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C8H6F3N3/c9-8(10,11)7(13-14-7)5-2-1-3-6(12)4-5/h1-4H,12H2
InChIKey
OFNZVAOBGWMWBY-UHFFFAOYSA-N
Compound name
3-[3-(trifluoromethyl)diazirin-3-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

201.05138 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.05866 138.5
[M+Na]+ 224.04060 150.5
[M-H]- 200.04410 140.0
[M+NH4]+ 219.08520 151.8
[M+K]+ 240.01454 146.5
[M+H-H2O]+ 184.04864 129.2
[M+HCOO]- 246.04958 158.4
[M+CH3COO]- 260.06523 187.7
[M+Na-2H]- 222.02605 147.0
[M]+ 201.05083 136.7
[M]- 201.05193 136.7
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