CID 3042963

Jpb 66

Structural Information

Molecular Formula
C19H17NO7
SMILES
COC1=C(C(=C(C=C1)CCC(=O)C2=CC3=C(C=C2)NC(=O)O3)C(=O)O)OC
InChI
InChI=1S/C19H17NO7/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/h3,5-6,8-9H,4,7H2,1-2H3,(H,20,24)(H,22,23)
InChIKey
GOTQHLDSJRTAQF-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-6-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1005 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.107776 181.9
[M+Na]+ 394.089718 191.2
[M-H]- 370.093224 187.7
[M+NH4]+ 389.134323 192.8
[M+K]+ 410.063658 188.9
[M+H-H2O]+ 354.097760 174.2
[M+HCOO]- 416.098701 201.0
[M+CH3COO]- 430.114351 213.1
[M+Na-2H]- 392.075166 183.2
[M]+ 371.09995142 189.8
[M]- 371.10104858 189.8
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.