CID 5417221

85029-91-0

Structural Information

Molecular Formula
C10H7ClO4
SMILES
C1=C(C2=CC(=C(C=C2OC1=O)O)O)CCl
InChI
InChI=1S/C10H7ClO4/c11-4-5-1-10(14)15-9-3-8(13)7(12)2-6(5)9/h1-3,12-13H,4H2
InChIKey
MXYJYDJSJKEKSN-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-6,7-dihydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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]+ 227.01056 140.0
[M+Na]+ 248.99250 152.3
[M-H]- 224.99600 144.0
[M+NH4]+ 244.03710 158.4
[M+K]+ 264.96644 148.6
[M+H-H2O]+ 209.00054 135.9
[M+HCOO]- 271.00148 156.7
[M+CH3COO]- 285.01713 182.9
[M+Na-2H]- 246.97795 147.9
[M]+ 226.00273 144.9
[M]- 226.00383 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