CID 643387

2,4,5-trihydroxybenzaldehyde

Structural Information

Molecular Formula
C7H6O4
SMILES
C1=C(C(=CC(=C1O)O)O)C=O
InChI
InChI=1S/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11H
InChIKey
WNCNWLVQSHZVKV-UHFFFAOYSA-N
Compound name
2,4,5-trihydroxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1079
Patents

154.02661 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.033886 126.1
[M+Na]+ 177.015828 135.9
[M-H]- 153.019334 126.9
[M+NH4]+ 172.060433 145.7
[M+K]+ 192.989768 133.4
[M+H-H2O]+ 137.023870 121.7
[M+HCOO]- 199.024811 147.8
[M+CH3COO]- 213.040461 168.5
[M+Na-2H]- 175.001276 131.8
[M]+ 154.02606142 125.9
[M]- 154.02715858 125.9
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