CID 18386562

205756-35-0

Structural Information

Molecular Formula
C9H8F3NO
SMILES
CC1=CC(=C(C=C1)N)C(=O)C(F)(F)F
InChI
InChI=1S/C9H8F3NO/c1-5-2-3-7(13)6(4-5)8(14)9(10,11)12/h2-4H,13H2,1H3
InChIKey
ATASQYGAUFQEEY-UHFFFAOYSA-N
Compound name
1-(2-amino-5-methylphenyl)-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

203.0558 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.063076 138.1
[M+Na]+ 226.045018 147.3
[M-H]- 202.048524 138.1
[M+NH4]+ 221.089623 157.0
[M+K]+ 242.018958 144.5
[M+H-H2O]+ 186.053060 130.4
[M+HCOO]- 248.054001 157.7
[M+CH3COO]- 262.069651 187.7
[M+Na-2H]- 224.030466 141.8
[M]+ 203.05525142 132.9
[M]- 203.05634858 132.9
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