CID 907442

4-chloromethyl-6-methylcoumarin

Structural Information

Molecular Formula
C11H9ClO2
SMILES
CC1=CC2=C(C=C1)OC(=O)C=C2CCl
InChI
InChI=1S/C11H9ClO2/c1-7-2-3-10-9(4-7)8(6-12)5-11(13)14-10/h2-5H,6H2,1H3
InChIKey
SPXMXBBTSABPSK-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-6-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

208.02911 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.036386 138.3
[M+Na]+ 231.018328 150.4
[M-H]- 207.021834 144.4
[M+NH4]+ 226.062933 158.7
[M+K]+ 246.992268 146.9
[M+H-H2O]+ 191.026370 133.6
[M+HCOO]- 253.027311 157.3
[M+CH3COO]- 267.042961 185.3
[M+Na-2H]- 229.003776 147.1
[M]+ 208.02856142 143.9
[M]- 208.02965858 143.9
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

patents stripe