CID 13984881

3-[(4-chlorophenyl)methyl]aniline

Structural Information

Molecular Formula
C13H12ClN
SMILES
C1=CC(=CC(=C1)N)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H12ClN/c14-12-6-4-10(5-7-12)8-11-2-1-3-13(15)9-11/h1-7,9H,8,15H2
InChIKey
WBVODIPDOINBAH-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

217.06583 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.07311 146.4
[M+Na]+ 240.05505 155.5
[M-H]- 216.05855 152.8
[M+NH4]+ 235.09965 165.5
[M+K]+ 256.02899 149.4
[M+H-H2O]+ 200.06309 140.3
[M+HCOO]- 262.06403 167.0
[M+CH3COO]- 276.07968 159.7
[M+Na-2H]- 238.04050 152.4
[M]+ 217.06528 146.5
[M]- 217.06638 146.5
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