CID 1747516

Coumarin, 7-(3-chloropropoxy)-4-methyl-

Structural Information

Molecular Formula
C13H13ClO3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCCCCl
InChI
InChI=1S/C13H13ClO3/c1-9-7-13(15)17-12-8-10(3-4-11(9)12)16-6-2-5-14/h3-4,7-8H,2,5-6H2,1H3
InChIKey
GGWDQCBLLZHCBH-UHFFFAOYSA-N
Compound name
7-(3-chloropropoxy)-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.05533 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06261 151.1
[M+Na]+ 275.04455 162.1
[M-H]- 251.04805 156.8
[M+NH4]+ 270.08915 169.6
[M+K]+ 291.01849 158.7
[M+H-H2O]+ 235.05259 145.6
[M+HCOO]- 297.05353 169.6
[M+CH3COO]- 311.06918 193.4
[M+Na-2H]- 273.03000 158.7
[M]+ 252.05478 158.8
[M]- 252.05588 158.8
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

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