CID 57555427

Methyl 4-(aminomethyl)-3-methylbenzoate hydrochloride

Structural Information

Molecular Formula
C10H13NO2
SMILES
CC1=C(C=CC(=C1)C(=O)OC)CN
InChI
InChI=1S/C10H13NO2/c1-7-5-8(10(12)13-2)3-4-9(7)6-11/h3-5H,6,11H2,1-2H3
InChIKey
CYGJEWIECWOXNH-UHFFFAOYSA-N
Compound name
methyl 4-(aminomethyl)-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

179.09464 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.101916 138.0
[M+Na]+ 202.083858 146.1
[M-H]- 178.087364 141.8
[M+NH4]+ 197.128463 158.1
[M+K]+ 218.057798 144.5
[M+H-H2O]+ 162.091900 132.3
[M+HCOO]- 224.092841 162.4
[M+CH3COO]- 238.108491 184.2
[M+Na-2H]- 200.069306 142.3
[M]+ 179.09409142 138.8
[M]- 179.09518858 138.8
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