CID 57835341

Methyl 4-amino-3-(methylamino)benzoate

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CNC1=C(C=CC(=C1)C(=O)OC)N
InChI
InChI=1S/C9H12N2O2/c1-11-8-5-6(9(12)13-2)3-4-7(8)10/h3-5,11H,10H2,1-2H3
InChIKey
VWGIBJGZLCERFV-UHFFFAOYSA-N
Compound name
methyl 4-amino-3-(methylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

180.08987 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 137.7
[M+Na]+ 203.079088 145.2
[M-H]- 179.082594 141.5
[M+NH4]+ 198.123693 157.2
[M+K]+ 219.053028 143.9
[M+H-H2O]+ 163.087130 131.5
[M+HCOO]- 225.088071 163.3
[M+CH3COO]- 239.103721 186.2
[M+Na-2H]- 201.064536 142.7
[M]+ 180.08932142 137.3
[M]- 180.09041858 137.3
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