CID 2946591

57672-33-0

Structural Information

Molecular Formula
C9H7NO6
SMILES
C1COC2=C(O1)C=C(C(=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H7NO6/c11-9(12)5-3-7-8(16-2-1-15-7)4-6(5)10(13)14/h3-4H,1-2H2,(H,11,12)
InChIKey
QBFGQHROZQJASA-UHFFFAOYSA-N
Compound name
6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.02734 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03462 141.1
[M+Na]+ 248.01656 147.5
[M-H]- 224.02006 145.7
[M+NH4]+ 243.06116 155.7
[M+K]+ 263.99050 144.4
[M+H-H2O]+ 208.02460 139.6
[M+HCOO]- 270.02554 160.4
[M+CH3COO]- 284.04119 179.3
[M+Na-2H]- 246.00201 150.9
[M]+ 225.02679 140.4
[M]- 225.02789 140.4
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