CID 57986439

823225-70-3

Structural Information

Molecular Formula
C10H7NO4
SMILES
C1COC2=C(C=C(C=C2O1)C#N)C(=O)O
InChI
InChI=1S/C10H7NO4/c11-5-6-3-7(10(12)13)9-8(4-6)14-1-2-15-9/h3-4H,1-2H2,(H,12,13)
InChIKey
QPLDPOAHODHBEP-UHFFFAOYSA-N
Compound name
7-cyano-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

205.0375 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04478 139.9
[M+Na]+ 228.02672 150.3
[M-H]- 204.03022 143.6
[M+NH4]+ 223.07132 154.9
[M+K]+ 244.00066 148.5
[M+H-H2O]+ 188.03476 127.7
[M+HCOO]- 250.03570 154.9
[M+CH3COO]- 264.05135 194.2
[M+Na-2H]- 226.01217 147.1
[M]+ 205.03695 135.6
[M]- 205.03805 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe