CID 571825

2,3-diaminobenzoic acid methyl ester

Structural Information

Molecular Formula
C8H10N2O2
SMILES
COC(=O)C1=C(C(=CC=C1)N)N
InChI
InChI=1S/C8H10N2O2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,9-10H2,1H3
InChIKey
BLJHLOLVEXWHFS-UHFFFAOYSA-N
Compound name
methyl 2,3-diaminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

730
Patents

166.07423 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.08151 133.6
[M+Na]+ 189.06345 141.6
[M-H]- 165.06695 137.0
[M+NH4]+ 184.10805 153.4
[M+K]+ 205.03739 140.1
[M+H-H2O]+ 149.07149 127.6
[M+HCOO]- 211.07243 158.9
[M+CH3COO]- 225.08808 182.6
[M+Na-2H]- 187.04890 138.0
[M]+ 166.07368 131.8
[M]- 166.07478 131.8
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

No patent data available for this compound.