CID 2468182

3-chloro-4,5-dihydroxybenzaldehyde

Structural Information

Molecular Formula
C7H5ClO3
SMILES
C1=C(C=C(C(=C1O)O)Cl)C=O
InChI
InChI=1S/C7H5ClO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H
InChIKey
RNNPYEYJHJEDLU-UHFFFAOYSA-N
Compound name
3-chloro-4,5-dihydroxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

373
Patents

171.99272 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.00000 127.6
[M+Na]+ 194.98194 138.8
[M-H]- 170.98544 129.7
[M+NH4]+ 190.02654 148.2
[M+K]+ 210.95588 134.7
[M+H-H2O]+ 154.98998 124.2
[M+HCOO]- 216.99092 146.2
[M+CH3COO]- 231.00657 172.6
[M+Na-2H]- 192.96739 133.5
[M]+ 171.99217 129.8
[M]- 171.99327 129.8
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