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]+ 372.10778 181.9
[M+Na]+ 394.08972 191.2
[M-H]- 370.09322 187.7
[M+NH4]+ 389.13432 192.8
[M+K]+ 410.06366 188.9
[M+H-H2O]+ 354.09776 174.2
[M+HCOO]- 416.09870 201.0
[M+CH3COO]- 430.11435 213.1
[M+Na-2H]- 392.07517 183.2
[M]+ 371.09995 189.8
[M]- 371.10105 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.