CID 10773683

Methyl 2-amino-3-formylbenzoate

Structural Information

Molecular Formula
C9H9NO3
SMILES
COC(=O)C1=CC=CC(=C1N)C=O
InChI
InChI=1S/C9H9NO3/c1-13-9(12)7-4-2-3-6(5-11)8(7)10/h2-5H,10H2,1H3
InChIKey
HVOMOIOWMLZJCZ-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-formylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

179.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 134.9
[M+Na]+ 202.047458 143.6
[M-H]- 178.050964 138.8
[M+NH4]+ 197.092063 154.7
[M+K]+ 218.021398 142.2
[M+H-H2O]+ 162.055500 129.1
[M+HCOO]- 224.056441 160.0
[M+CH3COO]- 238.072091 182.4
[M+Na-2H]- 200.032906 139.8
[M]+ 179.05769142 136.0
[M]- 179.05878858 136.0
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