CID 1989187

5,6-benzocoumarin-3-carbonyl chloride

Structural Information

Molecular Formula
C14H7ClO3
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=C(C(=O)O3)C(=O)Cl
InChI
InChI=1S/C14H7ClO3/c15-13(16)11-7-10-9-4-2-1-3-8(9)5-6-12(10)18-14(11)17/h1-7H
InChIKey
UZXZSPGHNLGPIC-UHFFFAOYSA-N
Compound name
3-oxobenzo[f]chromene-2-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

258.00836 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.01564 148.8
[M+Na]+ 280.99758 161.8
[M-H]- 257.00108 156.2
[M+NH4]+ 276.04218 167.8
[M+K]+ 296.97152 157.5
[M+H-H2O]+ 241.00562 143.1
[M+HCOO]- 303.00656 167.3
[M+CH3COO]- 317.02221 163.4
[M+Na-2H]- 278.98303 158.7
[M]+ 258.00781 155.9
[M]- 258.00891 155.9
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

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