CID 18329590

3-(chloromethyl)aniline hydrochloride

Structural Information

Molecular Formula
C7H8ClN
SMILES
C1=CC(=CC(=C1)N)CCl
InChI
InChI=1S/C7H8ClN/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,9H2
InChIKey
BWDPPMPQZZILAG-UHFFFAOYSA-N
Compound name
3-(chloromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

141.03453 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.041806 125.4
[M+Na]+ 164.023748 134.6
[M-H]- 140.027254 128.8
[M+NH4]+ 159.068353 147.6
[M+K]+ 179.997688 130.7
[M+H-H2O]+ 124.031790 121.1
[M+HCOO]- 186.032731 146.5
[M+CH3COO]- 200.048381 174.4
[M+Na-2H]- 162.009196 132.8
[M]+ 141.03398142 125.2
[M]- 141.03507858 125.2
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