CID 5417177

4-(chloromethyl)-7,8-dihydroxy-2h-chromen-2-one

Structural Information

Molecular Formula
C10H7ClO4
SMILES
C1=CC(=C(C2=C1C(=CC(=O)O2)CCl)O)O
InChI
InChI=1S/C10H7ClO4/c11-4-5-3-8(13)15-10-6(5)1-2-7(12)9(10)14/h1-3,12,14H,4H2
InChIKey
DISLGKNXGGQKTE-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-7,8-dihydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

226.00328 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.010556 140.0
[M+Na]+ 248.992498 152.3
[M-H]- 224.996004 144.0
[M+NH4]+ 244.037103 158.4
[M+K]+ 264.966438 148.6
[M+H-H2O]+ 209.000540 135.9
[M+HCOO]- 271.001481 156.7
[M+CH3COO]- 285.017131 182.9
[M+Na-2H]- 246.977946 147.9
[M]+ 226.00273142 144.9
[M]- 226.00382858 144.9
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