CID 72

3,4-dihydroxybenzoic acid

Structural Information

Molecular Formula
C7H6O4
SMILES
C1=CC(=C(C=C1C(=O)O)O)O
InChI
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKey
YQUVCSBJEUQKSH-UHFFFAOYSA-N
Compound name
3,4-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1672
References

37971
Patents

154.02661 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.033886 126.8
[M+Na]+ 177.015828 135.5
[M-H]- 153.019334 127.3
[M+NH4]+ 172.060433 146.0
[M+K]+ 192.989768 133.4
[M+H-H2O]+ 137.023870 122.2
[M+HCOO]- 199.024811 147.6
[M+CH3COO]- 213.040461 168.1
[M+Na-2H]- 175.001276 132.0
[M]+ 154.02606142 125.6
[M]- 154.02715858 125.6
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