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 181.4
[M+Na]+ 373.11770 188.4
[M-H]- 349.12120 184.8
[M+NH4]+ 368.16230 194.6
[M+K]+ 389.09164 184.4
[M+H-H2O]+ 333.12574 175.6
[M+HCOO]- 395.12668 193.2
[M+CH3COO]- 409.14233 210.4
[M+Na-2H]- 371.10315 184.7
[M]+ 350.12793 188.0
[M]- 350.12903 188.0
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.