CID 6710626

6-hydroxy-1,3-dioxaindane-5-carbaldehyde

Structural Information

Molecular Formula
C8H6O4
SMILES
C1OC2=C(O1)C=C(C(=C2)C=O)O
InChI
InChI=1S/C8H6O4/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-3,10H,4H2
InChIKey
SXMMQAVECVAGBF-UHFFFAOYSA-N
Compound name
6-hydroxy-1,3-benzodioxole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

166.02661 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03389 127.6
[M+Na]+ 189.01583 137.5
[M-H]- 165.01933 132.8
[M+NH4]+ 184.06043 148.0
[M+K]+ 204.98977 137.9
[M+H-H2O]+ 149.02387 123.4
[M+HCOO]- 211.02481 149.4
[M+CH3COO]- 225.04046 173.3
[M+Na-2H]- 187.00128 136.3
[M]+ 166.02606 130.6
[M]- 166.02716 130.6
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