CID 2794826

Methyl 3-(aminomethyl)benzoate hydrochloride

Structural Information

Molecular Formula
C9H11NO2
SMILES
COC(=O)C1=CC=CC(=C1)CN
InChI
InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3
InChIKey
OWBKDJSKHXGOJY-UHFFFAOYSA-N
Compound name
methyl 3-(aminomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

657
Patents

165.07898 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.086256 133.9
[M+Na]+ 188.068198 141.4
[M-H]- 164.071704 137.4
[M+NH4]+ 183.112803 154.1
[M+K]+ 204.042138 140.1
[M+H-H2O]+ 148.076240 128.0
[M+HCOO]- 210.077181 158.6
[M+CH3COO]- 224.092831 179.9
[M+Na-2H]- 186.053646 139.4
[M]+ 165.07843142 133.9
[M]- 165.07952858 133.9
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