CID 13953795

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

Structural Information

Molecular Formula
C10H9ClO3
SMILES
C1COC2=C(C1C(=O)O)C=C(C=C2)Cl
InChI
InChI=1S/C10H9ClO3/c11-6-1-2-9-8(5-6)7(10(12)13)3-4-14-9/h1-2,5,7H,3-4H2,(H,12,13)
InChIKey
KDOXMLTXESQYSR-UHFFFAOYSA-N
Compound name
6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

212.02402 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03130 139.8
[M+Na]+ 235.01324 148.4
[M-H]- 211.01674 143.7
[M+NH4]+ 230.05784 158.6
[M+K]+ 250.98718 145.7
[M+H-H2O]+ 195.02128 135.3
[M+HCOO]- 257.02222 154.0
[M+CH3COO]- 271.03787 182.2
[M+Na-2H]- 232.99869 146.3
[M]+ 212.02347 140.7
[M]- 212.02457 140.7
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

patents stripe