CID 363672

Nsc628745

Structural Information

Molecular Formula
C18H13ClO5
SMILES
CC(C(=O)O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H13ClO5/c1-10(18(21)22)23-13-6-7-14-15(9-17(20)24-16(14)8-13)11-2-4-12(19)5-3-11/h2-10H,1H3,(H,21,22)
InChIKey
ZTSMKGAUNRZWKZ-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.04517 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05245 173.3
[M+Na]+ 367.03439 183.1
[M-H]- 343.03789 181.1
[M+NH4]+ 362.07899 186.5
[M+K]+ 383.00833 179.6
[M+H-H2O]+ 327.04243 166.3
[M+HCOO]- 389.04337 188.5
[M+CH3COO]- 403.05902 208.7
[M+Na-2H]- 365.01984 177.3
[M]+ 344.04462 179.9
[M]- 344.04572 179.9
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.