CID 653314

100596-38-1

Structural Information

Molecular Formula
C18H17NO7
SMILES
COC(=O)C1=CC(=C(C=C1)OC2=CC(=CC(=C2)C(=O)OC)C(=O)OC)N
InChI
InChI=1S/C18H17NO7/c1-23-16(20)10-4-5-15(14(19)9-10)26-13-7-11(17(21)24-2)6-12(8-13)18(22)25-3/h4-9H,19H2,1-3H3
InChIKey
XPNBOEYBQIADSG-UHFFFAOYSA-N
Compound name
dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

8
Patents

359.1005 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10778 179.5
[M+Na]+ 382.08972 186.3
[M-H]- 358.09322 186.4
[M+NH4]+ 377.13432 191.4
[M+K]+ 398.06366 186.0
[M+H-H2O]+ 342.09776 170.9
[M+HCOO]- 404.09870 201.8
[M+CH3COO]- 418.11435 216.6
[M+Na-2H]- 380.07517 178.9
[M]+ 359.09995 185.7
[M]- 359.10105 185.7
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