CID 228267

6315-90-8

Structural Information

Molecular Formula
C10H7NO6
SMILES
C1OC2=C(O1)C=C(C(=C2)C=CC(=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)
InChIKey
GJAIAEVUUHUHTE-UHFFFAOYSA-N
Compound name
3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

78
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

literature stripe

Patent stripe

patents stripe