CID 10535374

Methyl 3-amino-5-(aminomethyl)benzoate hydrochloride

Structural Information

Molecular Formula
C9H12N2O2
SMILES
COC(=O)C1=CC(=CC(=C1)CN)N
InChI
InChI=1S/C9H12N2O2/c1-13-9(12)7-2-6(5-10)3-8(11)4-7/h2-4H,5,10-11H2,1H3
InChIKey
QFQRXZGRUWNIKL-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-(aminomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

180.08987 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 138.2
[M+Na]+ 203.079088 145.8
[M-H]- 179.082594 141.4
[M+NH4]+ 198.123693 157.4
[M+K]+ 219.053028 144.0
[M+H-H2O]+ 163.087130 132.0
[M+HCOO]- 225.088071 163.2
[M+CH3COO]- 239.103721 185.6
[M+Na-2H]- 201.064536 142.1
[M]+ 180.08932142 136.7
[M]- 180.09041858 136.7
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