CID 5702850

156774-73-1

Structural Information

Molecular Formula
C10H7NO6
SMILES
C1OC2=C(O1)C=C(C(=C2)/C=C/C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H7NO6/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15/h1-4H,5H2,(H,12,13)/b2-1+
InChIKey
GJAIAEVUUHUHTE-OWOJBTEDSA-N
Compound name
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

237.02734 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.03462 146.8
[M+Na]+ 260.01656 153.9
[M-H]- 236.02006 151.6
[M+NH4]+ 255.06116 162.8
[M+K]+ 275.99050 149.8
[M+H-H2O]+ 220.02460 146.2
[M+HCOO]- 282.02554 168.0
[M+CH3COO]- 296.04119 180.2
[M+Na-2H]- 258.00201 154.8
[M]+ 237.02679 147.6
[M]- 237.02789 147.6
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