CID 6446139

Benzoic acid, 6-(3-(2,3-dihydro-2-oxo-6-benzoxazolyl)-3-oxo-1-propenyl)-2,3-dimethoxy-

Structural Information

Molecular Formula
C19H15NO7
SMILES
COC1=C(C(=C(C=C1)/C=C/C(=O)C2=CC3=C(C=C2)NC(=O)O3)C(=O)O)OC
InChI
InChI=1S/C19H15NO7/c1-25-14-8-5-10(16(18(22)23)17(14)26-2)4-7-13(21)11-3-6-12-15(9-11)27-19(24)20-12/h3-9H,1-2H3,(H,20,24)(H,22,23)/b7-4+
InChIKey
KJIAQWWHZGNWPO-QPJJXVBHSA-N
Compound name
2,3-dimethoxy-6-[(E)-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-1-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

369.08484 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.092116 181.1
[M+Na]+ 392.074058 190.8
[M-H]- 368.077564 186.9
[M+NH4]+ 387.118663 192.1
[M+K]+ 408.047998 187.8
[M+H-H2O]+ 352.082100 173.4
[M+HCOO]- 414.083041 200.3
[M+CH3COO]- 428.098691 211.8
[M+Na-2H]- 390.059506 182.4
[M]+ 369.08429142 188.2
[M]- 369.08538858 188.2
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

patents stripe