CID 23512744

3-chloro-4-(trifluoromethyl)benzylamine

Structural Information

Molecular Formula
C8H7ClF3N
SMILES
C1=CC(=C(C=C1CN)Cl)C(F)(F)F
InChI
InChI=1S/C8H7ClF3N/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3H,4,13H2
InChIKey
GRCRXCBPWHSEOI-UHFFFAOYSA-N
Compound name
[3-chloro-4-(trifluoromethyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

209.02191 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.029186 137.2
[M+Na]+ 232.011128 147.5
[M-H]- 208.014634 137.0
[M+NH4]+ 227.055733 156.9
[M+K]+ 247.985068 142.5
[M+H-H2O]+ 192.019170 130.4
[M+HCOO]- 254.020111 153.2
[M+CH3COO]- 268.035761 186.5
[M+Na-2H]- 229.996576 142.1
[M]+ 209.02136142 133.7
[M]- 209.02245858 133.7
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