CID 354547

Nsc606563

Structural Information

Molecular Formula
C18H13ClO4
SMILES
CC1=CC2=C(C(=C1C)C(=O)O)OC(=CC2=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C18H13ClO4/c1-9-7-12-14(20)8-15(11-5-3-4-6-13(11)19)23-17(12)16(10(9)2)18(21)22/h3-8H,1-2H3,(H,21,22)
InChIKey
YMNMQBRQLGKNAC-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.05023 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05751 170.9
[M+Na]+ 351.03945 183.0
[M-H]- 327.04295 179.3
[M+NH4]+ 346.08405 185.6
[M+K]+ 367.01339 178.4
[M+H-H2O]+ 311.04749 164.3
[M+HCOO]- 373.04843 186.8
[M+CH3COO]- 387.06408 208.1
[M+Na-2H]- 349.02490 174.4
[M]+ 328.04968 177.4
[M]- 328.05078 177.4
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.