CID 364114

Nsc629783

Structural Information

Molecular Formula
C20H18O4
SMILES
CC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3)C)C)C(=O)O)C
InChI
InChI=1S/C20H18O4/c1-10-5-6-14(7-11(10)2)17-9-16(21)15-8-12(3)13(4)18(20(22)23)19(15)24-17/h5-9H,1-4H3,(H,22,23)
InChIKey
QGDKQJBQKFFOBL-UHFFFAOYSA-N
Compound name
2-(3,4-dimethylphenyl)-6,7-dimethyl-4-oxochromene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1205 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12778 173.5
[M+Na]+ 345.10972 184.8
[M-H]- 321.11322 182.1
[M+NH4]+ 340.15432 187.7
[M+K]+ 361.08366 181.5
[M+H-H2O]+ 305.11776 165.9
[M+HCOO]- 367.11870 193.1
[M+CH3COO]- 381.13435 211.8
[M+Na-2H]- 343.09517 175.7
[M]+ 322.11995 178.7
[M]- 322.12105 178.7
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.