CID 67080428

6-chloro-3,4-dihydro-7-hydroxy-2h-1-benzopyran-4-carboxylic acid

Structural Information

Molecular Formula
C10H9ClO4
SMILES
C1COC2=CC(=C(C=C2C1C(=O)O)Cl)O
InChI
InChI=1S/C10H9ClO4/c11-7-3-6-5(10(13)14)1-2-15-9(6)4-8(7)12/h3-5,12H,1-2H2,(H,13,14)
InChIKey
ZBWHVZZJKGPNDS-UHFFFAOYSA-N
Compound name
6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

228.01894 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02622 142.6
[M+Na]+ 251.00816 151.6
[M-H]- 227.01166 145.5
[M+NH4]+ 246.05276 160.3
[M+K]+ 266.98210 148.6
[M+H-H2O]+ 211.01620 138.5
[M+HCOO]- 273.01714 155.4
[M+CH3COO]- 287.03279 183.2
[M+Na-2H]- 248.99361 148.0
[M]+ 228.01839 143.6
[M]- 228.01949 143.6
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

patents stripe