CID 1608

3,4-dichlorobenzylamine

Structural Information

Molecular Formula
C7H7Cl2N
SMILES
C1=CC(=C(C=C1CN)Cl)Cl
InChI
InChI=1S/C7H7Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
InChIKey
IXHNFOOSLAWRBQ-UHFFFAOYSA-N
Compound name
(3,4-dichlorophenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

3093
Patents

174.99556 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.002836 131.8
[M+Na]+ 197.984778 142.2
[M-H]- 173.988284 134.7
[M+NH4]+ 193.029383 153.2
[M+K]+ 213.958718 136.8
[M+H-H2O]+ 157.992820 128.4
[M+HCOO]- 219.993761 147.6
[M+CH3COO]- 234.009411 180.4
[M+Na-2H]- 195.970226 137.5
[M]+ 174.99501142 132.9
[M]- 174.99610858 132.9
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