CID 73753

3-(trifluoromethoxy)aniline

Structural Information

Molecular Formula
C7H6F3NO
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)N
InChI
InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2
InChIKey
SADHVOSOZBAAGL-UHFFFAOYSA-N
Compound name
3-(trifluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2959
Patents

177.04015 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04743 130.3
[M+Na]+ 200.02937 139.3
[M-H]- 176.03287 130.1
[M+NH4]+ 195.07397 150.1
[M+K]+ 216.00331 137.1
[M+H-H2O]+ 160.03741 122.5
[M+HCOO]- 222.03835 151.4
[M+CH3COO]- 236.05400 180.5
[M+Na-2H]- 198.01482 137.0
[M]+ 177.03960 125.4
[M]- 177.04070 125.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe