CID 70247785

Tert-butyl 4-amino-2-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C12H14F3NO2
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)N)C(F)(F)F
InChI
InChI=1S/C12H14F3NO2/c1-11(2,3)18-10(17)8-5-4-7(16)6-9(8)12(13,14)15/h4-6H,16H2,1-3H3
InChIKey
CLJQXSMSVHCCST-UHFFFAOYSA-N
Compound name
tert-butyl 4-amino-2-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

261.09766 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10494 155.1
[M+Na]+ 284.08688 163.4
[M-H]- 260.09038 154.9
[M+NH4]+ 279.13148 171.8
[M+K]+ 300.06082 161.0
[M+H-H2O]+ 244.09492 147.2
[M+HCOO]- 306.09586 172.3
[M+CH3COO]- 320.11151 198.0
[M+Na-2H]- 282.07233 158.2
[M]+ 261.09711 151.7
[M]- 261.09821 151.7
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