CID 60679594

N-(3,3,3-trifluoropropyl)aniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

189.07654 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08382 136.2
[M+Na]+ 212.06576 143.4
[M-H]- 188.06926 135.7
[M+NH4]+ 207.11036 155.5
[M+K]+ 228.03970 140.5
[M+H-H2O]+ 172.07380 127.9
[M+HCOO]- 234.07474 157.0
[M+CH3COO]- 248.09039 184.2
[M+Na-2H]- 210.05121 143.5
[M]+ 189.07599 131.2
[M]- 189.07709 131.2
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