CID 22273690

351002-89-6

Structural Information

Molecular Formula
C8H6F3NO
SMILES
C1=CC=C(C(=C1)C(=O)C(F)(F)F)N
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h1-4H,12H2
InChIKey
ZJPHDPZUAINCNU-UHFFFAOYSA-N
Compound name
1-(2-aminophenyl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

189.04015 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04743 133.8
[M+Na]+ 212.02937 142.4
[M-H]- 188.03287 133.5
[M+NH4]+ 207.07397 153.0
[M+K]+ 228.00331 139.8
[M+H-H2O]+ 172.03741 126.0
[M+HCOO]- 234.03835 153.8
[M+CH3COO]- 248.05400 183.5
[M+Na-2H]- 210.01482 138.7
[M]+ 189.03960 127.9
[M]- 189.04070 127.9
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