CID 13965510

Chloromarmin

Structural Information

Molecular Formula
C19H23ClO4
SMILES
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CCC(C(C)(C)Cl)O
InChI
InChI=1S/C19H23ClO4/c1-13(4-8-17(21)19(2,3)20)10-11-23-15-7-5-14-6-9-18(22)24-16(14)12-15/h5-7,9-10,12,17,21H,4,8,11H2,1-3H3/b13-10+
InChIKey
LJKOFXGMGDOURN-JLHYYAGUSA-N
Compound name
7-[(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.12848 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13576 180.9
[M+Na]+ 373.11770 193.4
[M+NH4]+ 368.16230 187.3
[M+K]+ 389.09164 187.3
[M-H]- 349.12120 182.6
[M+Na-2H]- 371.10315 184.5
[M]+ 350.12793 183.5
[M]- 350.12903 183.5
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

No patent data available for this compound.