CID 363710

6-chloro-4-methyl-3-phenylcoumarin

Structural Information

Molecular Formula
C16H11ClO2
SMILES
CC1=C(C(=O)OC2=C1C=C(C=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C16H11ClO2/c1-10-13-9-12(17)7-8-14(13)19-16(18)15(10)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
YMPQQKPMUYROBI-UHFFFAOYSA-N
Compound name
6-chloro-4-methyl-3-phenylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.04477 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05205 157.0
[M+Na]+ 293.03399 169.1
[M-H]- 269.03749 166.2
[M+NH4]+ 288.07859 174.6
[M+K]+ 309.00793 164.2
[M+H-H2O]+ 253.04203 150.3
[M+HCOO]- 315.04297 175.6
[M+CH3COO]- 329.05862 171.0
[M+Na-2H]- 291.01944 164.4
[M]+ 270.04422 162.2
[M]- 270.04532 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.