CID 717832

2-({4-methyl-6-oxo-6h,7h,8h,9h,10h-cyclohexa[c]chromen-3-yl}oxy)acetic acid

Structural Information

Molecular Formula
C16H16O5
SMILES
CC1=C(C=CC2=C1OC(=O)C3=C2CCCC3)OCC(=O)O
InChI
InChI=1S/C16H16O5/c1-9-13(20-8-14(17)18)7-6-11-10-4-2-3-5-12(10)16(19)21-15(9)11/h6-7H,2-5,8H2,1H3,(H,17,18)
InChIKey
NLSCDENFKALNMR-UHFFFAOYSA-N
Compound name
2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

288.09976 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.107036 160.7
[M+Na]+ 311.088978 168.8
[M-H]- 287.092484 165.5
[M+NH4]+ 306.133583 176.5
[M+K]+ 327.062918 166.8
[M+H-H2O]+ 271.097020 153.8
[M+HCOO]- 333.097961 177.4
[M+CH3COO]- 347.113611 200.7
[M+Na-2H]- 309.074426 166.2
[M]+ 288.09921142 163.2
[M]- 288.10030858 163.2
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.