CID 5235500

60728-41-8

Structural Information

Molecular Formula
C9H9NO4
SMILES
COC(=O)C1=C(C=C(C=C1)C(=O)O)N
InChI
InChI=1S/C9H9NO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,10H2,1H3,(H,11,12)
InChIKey
QKOKLMFCKLEFDV-UHFFFAOYSA-N
Compound name
3-amino-4-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

260
Patents

195.05316 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 139.8
[M+Na]+ 218.04238 149.9
[M+NH4]+ 213.08698 145.9
[M+K]+ 234.01632 146.7
[M-H]- 194.04588 139.8
[M+Na-2H]- 216.02783 143.9
[M]+ 195.05261 140.8
[M]- 195.05371 140.8
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