CID 3055699

2h-1-benzopyran-6-acetic acid, 3,4-dihydro-8-chloro-4-oxo-

Structural Information

Molecular Formula
C11H9ClO4
SMILES
C1COC2=C(C1=O)C=C(C=C2Cl)CC(=O)O
InChI
InChI=1S/C11H9ClO4/c12-8-4-6(5-10(14)15)3-7-9(13)1-2-16-11(7)8/h3-4H,1-2,5H2,(H,14,15)
InChIKey
DLAWRIXZFXWWQD-UHFFFAOYSA-N
Compound name
2-(8-chloro-4-oxo-2,3-dihydrochromen-6-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.01894 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02622 145.6
[M+Na]+ 263.00816 154.9
[M-H]- 239.01166 149.7
[M+NH4]+ 258.05276 163.4
[M+K]+ 278.98210 152.0
[M+H-H2O]+ 223.01620 141.1
[M+HCOO]- 285.01714 159.8
[M+CH3COO]- 299.03279 187.8
[M+Na-2H]- 260.99361 151.0
[M]+ 240.01839 148.1
[M]- 240.01949 148.1
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.