CID 705658

2-chloro-3-[(3-methyl-2-butenyl)oxy]-7,8,9,10-tetrahydro-6h-benzo[c]chromen-6-one

Structural Information

Molecular Formula
C18H19ClO3
SMILES
CC(=CCOC1=C(C=C2C3=C(CCCC3)C(=O)OC2=C1)Cl)C
InChI
InChI=1S/C18H19ClO3/c1-11(2)7-8-21-17-10-16-14(9-15(17)19)12-5-3-4-6-13(12)18(20)22-16/h7,9-10H,3-6,8H2,1-2H3
InChIKey
UXKQESFXXWWMDU-UHFFFAOYSA-N
Compound name
2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

318.10226 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10954 171.2
[M+Na]+ 341.09148 180.2
[M-H]- 317.09498 176.9
[M+NH4]+ 336.13608 187.7
[M+K]+ 357.06542 175.5
[M+H-H2O]+ 301.09952 164.9
[M+HCOO]- 363.10046 183.9
[M+CH3COO]- 377.11611 207.5
[M+Na-2H]- 339.07693 175.2
[M]+ 318.10171 175.5
[M]- 318.10281 175.5
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

patents stripe