CID 7016242

362609-92-5

Structural Information

Molecular Formula
C9H6O4
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)C=O
InChI
InChI=1S/C9H6O4/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-4H,5H2
InChIKey
OUCBKIWZWGSDJL-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

178.02661 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.03389 131.5
[M+Na]+ 201.01583 140.5
[M-H]- 177.01933 137.7
[M+NH4]+ 196.06043 151.7
[M+K]+ 216.98977 141.4
[M+H-H2O]+ 161.02387 126.8
[M+HCOO]- 223.02481 153.7
[M+CH3COO]- 237.04046 177.7
[M+Na-2H]- 199.00128 139.5
[M]+ 178.02606 134.9
[M]- 178.02716 134.9
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