CID 591742

(s)-2,3-dihydro-7-hydroxy-2-methyl-4-oxo-4h-1-benzopyran-5-acetic acid

Structural Information

Molecular Formula
C12H12O5
SMILES
CC1CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O
InChI
InChI=1S/C12H12O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h3,5-6,13H,2,4H2,1H3,(H,15,16)
InChIKey
MONKQYHCNQSQHL-UHFFFAOYSA-N
Compound name
2-(7-hydroxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.06847 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.075746 147.4
[M+Na]+ 259.057688 155.8
[M-H]- 235.061194 150.4
[M+NH4]+ 254.102293 164.0
[M+K]+ 275.031628 154.3
[M+H-H2O]+ 219.065730 142.0
[M+HCOO]- 281.066671 164.4
[M+CH3COO]- 295.082321 188.3
[M+Na-2H]- 257.043136 151.7
[M]+ 236.06792142 148.2
[M]- 236.06901858 148.2
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.