CID 511359

Isosaxalin

Structural Information

Molecular Formula
C16H15ClO5
SMILES
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)Cl
InChI
InChI=1S/C16H15ClO5/c1-16(2,17)11(18)8-21-15-13-10(5-6-20-13)7-9-3-4-12(19)22-14(9)15/h3-7,11,18H,8H2,1-2H3
InChIKey
VNNTVHKCIBWHDR-UHFFFAOYSA-N
Compound name
9-(3-chloro-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

322.0608 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06808 169.7
[M+Na]+ 345.05002 181.0
[M-H]- 321.05352 176.4
[M+NH4]+ 340.09462 186.0
[M+K]+ 361.02396 178.9
[M+H-H2O]+ 305.05806 165.4
[M+HCOO]- 367.05900 184.4
[M+CH3COO]- 381.07465 203.2
[M+Na-2H]- 343.03547 177.2
[M]+ 322.06025 180.1
[M]- 322.06135 180.1
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

No patent data available for this compound.