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]+ 237.07575 147.4
[M+Na]+ 259.05769 155.8
[M-H]- 235.06119 150.4
[M+NH4]+ 254.10229 164.0
[M+K]+ 275.03163 154.3
[M+H-H2O]+ 219.06573 142.0
[M+HCOO]- 281.06667 164.4
[M+CH3COO]- 295.08232 188.3
[M+Na-2H]- 257.04314 151.7
[M]+ 236.06792 148.2
[M]- 236.06902 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.