CID 57349726

Ns00057365

Structural Information

Molecular Formula
C16H13NO5
SMILES
COC(=O)C1=C(C=C(C=C1)C(=O)C2=CC(=CC=C2)N)C(=O)O
InChI
InChI=1S/C16H13NO5/c1-22-16(21)12-6-5-10(8-13(12)15(19)20)14(18)9-3-2-4-11(17)7-9/h2-8H,17H2,1H3,(H,19,20)
InChIKey
USGNUNQWPVPVAN-UHFFFAOYSA-N
Compound name
5-(3-aminobenzoyl)-2-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.07938 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.086656 165.7
[M+Na]+ 322.068598 172.4
[M-H]- 298.072104 171.2
[M+NH4]+ 317.113203 179.2
[M+K]+ 338.042538 170.0
[M+H-H2O]+ 282.076640 158.0
[M+HCOO]- 344.077581 186.9
[M+CH3COO]- 358.093231 203.9
[M+Na-2H]- 320.054046 166.0
[M]+ 299.07883142 166.3
[M]- 299.07992858 166.3
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

No patent data available for this compound.