CID 101925925

3''-chloro-3''-deoxytriphasiol

Structural Information

Molecular Formula
C19H23ClO5
SMILES
CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC(C(C)(C)Cl)O
InChI
InChI=1S/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3
InChIKey
ABSHGVKRCLSRQK-UHFFFAOYSA-N
Compound name
7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.1234 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13068 182.0
[M+Na]+ 389.11262 189.4
[M-H]- 365.11612 185.9
[M+NH4]+ 384.15722 194.7
[M+K]+ 405.08656 186.9
[M+H-H2O]+ 349.12066 176.6
[M+HCOO]- 411.12160 193.1
[M+CH3COO]- 425.13725 215.5
[M+Na-2H]- 387.09807 183.9
[M]+ 366.12285 190.1
[M]- 366.12395 190.1
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.