CID 387174

Nsc680710

Structural Information

Molecular Formula
C18H13ClO4
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)C3=CC=CC=C3)Cl
InChI
InChI=1S/C18H13ClO4/c1-11-14-8-7-13(9-16(14)23-18(21)17(11)19)22-10-15(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey
YXEWWJGSFMYIIE-UHFFFAOYSA-N
Compound name
3-chloro-4-methyl-7-phenacyloxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.05023 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05751 171.2
[M+Na]+ 351.03945 182.0
[M-H]- 327.04295 180.2
[M+NH4]+ 346.08405 185.9
[M+K]+ 367.01339 177.9
[M+H-H2O]+ 311.04749 163.8
[M+HCOO]- 373.04843 188.6
[M+CH3COO]- 387.06408 207.8
[M+Na-2H]- 349.02490 176.5
[M]+ 328.04968 178.6
[M]- 328.05078 178.6
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.