CID 13571938

3-amino-4-iodobenzotrifluoride

Structural Information

Molecular Formula
C7H5F3IN
SMILES
C1=CC(=C(C=C1C(F)(F)F)N)I
InChI
InChI=1S/C7H5F3IN/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3H,12H2
InChIKey
KJTQOUZTJKNWGK-UHFFFAOYSA-N
Compound name
2-iodo-5-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

286.9419 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.94918 141.7
[M+Na]+ 309.93112 144.2
[M-H]- 285.93462 134.9
[M+NH4]+ 304.97572 156.7
[M+K]+ 325.90506 147.0
[M+H-H2O]+ 269.93916 130.6
[M+HCOO]- 331.94010 157.3
[M+CH3COO]- 345.95575 191.0
[M+Na-2H]- 307.91657 135.0
[M]+ 286.94135 133.6
[M]- 286.94245 133.6
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