CID 19436618

3-fluoro-4-(trifluoromethoxy)aniline

Structural Information

Molecular Formula
C7H5F4NO
SMILES
C1=CC(=C(C=C1N)F)OC(F)(F)F
InChI
InChI=1S/C7H5F4NO/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
InChIKey
NDCPAIUBKAIJTK-UHFFFAOYSA-N
Compound name
3-fluoro-4-(trifluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

195.03073 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.03801 132.9
[M+Na]+ 218.01995 142.8
[M-H]- 194.02345 131.6
[M+NH4]+ 213.06455 152.1
[M+K]+ 233.99389 140.2
[M+H-H2O]+ 178.02799 124.3
[M+HCOO]- 240.02893 152.8
[M+CH3COO]- 254.04458 184.6
[M+Na-2H]- 216.00540 138.2
[M]+ 195.03018 127.1
[M]- 195.03128 127.1
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