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]+ 218.073106 146.4
[M+Na]+ 240.055048 155.5
[M-H]- 216.058554 152.8
[M+NH4]+ 235.099653 165.5
[M+K]+ 256.028988 149.4
[M+H-H2O]+ 200.063090 140.3
[M+HCOO]- 262.064031 167.0
[M+CH3COO]- 276.079681 159.7
[M+Na-2H]- 238.040496 152.4
[M]+ 217.06528142 146.5
[M]- 217.06637858 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