CID 13557643

28179-47-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

195.05316 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.6
[M+Na]+ 218.04238 146.5
[M-H]- 194.04588 141.1
[M+NH4]+ 213.08698 156.9
[M+K]+ 234.01632 145.3
[M+H-H2O]+ 178.05042 132.8
[M+HCOO]- 240.05136 161.3
[M+CH3COO]- 254.06701 183.1
[M+Na-2H]- 216.02783 141.7
[M]+ 195.05261 138.6
[M]- 195.05371 138.6
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