CID 22435265

23516-80-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

189.04015 Da
Monoisotopic Mass

1.5
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

No literature data available for this compound.

Patent stripe

patents stripe