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
7
Annotation Hits

1653
References

38048
Patents

154.02661 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.03389 128.0
[M+Na]+ 177.01583 139.3
[M+NH4]+ 172.06043 134.8
[M+K]+ 192.98977 135.9
[M-H]- 153.01933 127.5
[M+Na-2H]- 175.00128 132.7
[M]+ 154.02606 129.1
[M]- 154.02716 129.1
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