CID 672296

3,4-methylenedioxy-beta-nitrostyrene

Structural Information

Molecular Formula
C9H7NO4
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2/b4-3+
InChIKey
KFLWBZPSJQPRDD-ONEGZZNKSA-N
Compound name
5-[(E)-2-nitroethenyl]-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

699
Patents

193.0375 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04478 137.5
[M+Na]+ 216.02672 145.0
[M-H]- 192.03022 143.4
[M+NH4]+ 211.07132 156.2
[M+K]+ 232.00066 141.2
[M+H-H2O]+ 176.03476 136.9
[M+HCOO]- 238.03570 161.1
[M+CH3COO]- 252.05135 174.4
[M+Na-2H]- 214.01217 147.8
[M]+ 193.03695 138.0
[M]- 193.03805 138.0
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