CID 87066

17345-68-5

Structural Information

Molecular Formula
C8H7ClO4
SMILES
C1=CC(=C(C(=C1C(=O)CCl)O)O)O
InChI
InChI=1S/C8H7ClO4/c9-3-6(11)4-1-2-5(10)8(13)7(4)12/h1-2,10,12-13H,3H2
InChIKey
UTPCCKXIPAMQDD-UHFFFAOYSA-N
Compound name
2-chloro-1-(2,3,4-trihydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

202.00328 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01056 135.3
[M+Na]+ 224.99250 145.3
[M-H]- 200.99600 136.0
[M+NH4]+ 220.03710 153.8
[M+K]+ 240.96644 141.1
[M+H-H2O]+ 185.00054 131.9
[M+HCOO]- 247.00148 151.4
[M+CH3COO]- 261.01713 176.3
[M+Na-2H]- 222.97795 139.0
[M]+ 202.00273 136.9
[M]- 202.00383 136.9
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