CID 66570509

4-(3,3,3-trifluoropropyl)aniline

Structural Information

Molecular Formula
C9H10F3N
SMILES
C1=CC(=CC=C1CCC(F)(F)F)N
InChI
InChI=1S/C9H10F3N/c10-9(11,12)6-5-7-1-3-8(13)4-2-7/h1-4H,5-6,13H2
InChIKey
VJUGSERGPJFCPL-UHFFFAOYSA-N
Compound name
4-(3,3,3-trifluoropropyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

189.07654 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.083816 136.5
[M+Na]+ 212.065758 144.7
[M-H]- 188.069264 135.9
[M+NH4]+ 207.110363 155.9
[M+K]+ 228.039698 141.5
[M+H-H2O]+ 172.073800 128.5
[M+HCOO]- 234.074741 156.7
[M+CH3COO]- 248.090391 184.6
[M+Na-2H]- 210.051206 142.0
[M]+ 189.07599142 130.9
[M]- 189.07708858 130.9
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