CID 381507

Nsc668263

Structural Information

Molecular Formula
C17H15ClO5
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3(CC(=C)C(=O)O3)C)Cl
InChI
InChI=1S/C17H15ClO5/c1-9-7-17(3,23-15(9)19)8-21-11-4-5-12-10(2)14(18)16(20)22-13(12)6-11/h4-6H,1,7-8H2,2-3H3
InChIKey
DHEJXBLSCKRICZ-UHFFFAOYSA-N
Compound name
3-chloro-4-methyl-7-[(2-methyl-4-methylidene-5-oxooxolan-2-yl)methoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0608 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06808 170.9
[M+Na]+ 357.05002 183.4
[M-H]- 333.05352 181.1
[M+NH4]+ 352.09462 188.6
[M+K]+ 373.02396 180.4
[M+H-H2O]+ 317.05806 166.2
[M+HCOO]- 379.05900 187.0
[M+CH3COO]- 393.07465 208.3
[M+Na-2H]- 355.03547 174.4
[M]+ 334.06025 179.1
[M]- 334.06135 179.1
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.