CID 7543

101-14-4

Structural Information

Molecular Formula
C13H12Cl2N2
SMILES
C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N
InChI
InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2
InChIKey
IBOFVQJTBBUKMU-UHFFFAOYSA-N
Compound name
4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

132
References

28845
Patents

266.03775 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.045026 158.9
[M+Na]+ 289.026968 169.2
[M-H]- 265.030474 164.5
[M+NH4]+ 284.071573 176.3
[M+K]+ 305.000908 161.6
[M+H-H2O]+ 249.035010 153.6
[M+HCOO]- 311.035951 174.6
[M+CH3COO]- 325.051601 171.1
[M+Na-2H]- 287.012416 161.7
[M]+ 266.03720142 159.4
[M]- 266.03829858 159.4
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