CID 130270692

4-(oxan-4-yl)-3-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C12H14F3NO
SMILES
C1COCCC1C2=C(C=C(C=C2)N)C(F)(F)F
InChI
InChI=1S/C12H14F3NO/c13-12(14,15)11-7-9(16)1-2-10(11)8-3-5-17-6-4-8/h1-2,7-8H,3-6,16H2
InChIKey
YVXMMNGLDJNWLH-UHFFFAOYSA-N
Compound name
4-(oxan-4-yl)-3-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

245.10275 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11003 152.6
[M+Na]+ 268.09197 158.9
[M-H]- 244.09547 155.1
[M+NH4]+ 263.13657 168.0
[M+K]+ 284.06591 156.2
[M+H-H2O]+ 228.10001 143.3
[M+HCOO]- 290.10095 168.3
[M+CH3COO]- 304.11660 193.5
[M+Na-2H]- 266.07742 156.3
[M]+ 245.10220 143.8
[M]- 245.10330 143.8
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