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]+ 246.110026 152.6
[M+Na]+ 268.091968 158.9
[M-H]- 244.095474 155.1
[M+NH4]+ 263.136573 168.0
[M+K]+ 284.065908 156.2
[M+H-H2O]+ 228.100010 143.3
[M+HCOO]- 290.100951 168.3
[M+CH3COO]- 304.116601 193.5
[M+Na-2H]- 266.077416 156.3
[M]+ 245.10220142 143.8
[M]- 245.10329858 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