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

28
Patents

203.0558 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06308 138.1
[M+Na]+ 226.04502 147.3
[M-H]- 202.04852 138.1
[M+NH4]+ 221.08962 157.0
[M+K]+ 242.01896 144.5
[M+H-H2O]+ 186.05306 130.4
[M+HCOO]- 248.05400 157.7
[M+CH3COO]- 262.06965 187.7
[M+Na-2H]- 224.03047 141.8
[M]+ 203.05525 132.9
[M]- 203.05635 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