CID 90219823

Methyl 4-amino-5-iodo-2-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C9H7F3INO2
SMILES
COC(=O)C1=CC(=C(C=C1C(F)(F)F)N)I
InChI
InChI=1S/C9H7F3INO2/c1-16-8(15)4-2-6(13)7(14)3-5(4)9(10,11)12/h2-3H,14H2,1H3
InChIKey
WITOZYAQTJCMOW-UHFFFAOYSA-N
Compound name
methyl 4-amino-5-iodo-2-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

344.94736 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.95464 157.4
[M+Na]+ 367.93658 159.8
[M-H]- 343.94008 150.7
[M+NH4]+ 362.98118 170.2
[M+K]+ 383.91052 163.1
[M+H-H2O]+ 327.94462 145.8
[M+HCOO]- 389.94556 171.8
[M+CH3COO]- 403.96121 201.0
[M+Na-2H]- 365.92203 147.7
[M]+ 344.94681 151.5
[M]- 344.94791 151.5
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