CID 6445311

2,3,6-trimethoxy-beta-nitrostyrene

Structural Information

Molecular Formula
C11H13NO5
SMILES
COC1=C(C(=C(C=C1)OC)OC)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C11H13NO5/c1-15-9-4-5-10(16-2)11(17-3)8(9)6-7-12(13)14/h4-7H,1-3H3/b7-6+
InChIKey
IMGIPZDSMOTNBB-VOTSOKGWSA-N
Compound name
1,2,4-trimethoxy-3-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.07938 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08666 150.2
[M+Na]+ 262.06860 158.4
[M-H]- 238.07210 154.5
[M+NH4]+ 257.11320 167.6
[M+K]+ 278.04254 153.3
[M+H-H2O]+ 222.07664 148.6
[M+HCOO]- 284.07758 176.1
[M+CH3COO]- 298.09323 186.6
[M+Na-2H]- 260.05405 156.5
[M]+ 239.07883 154.3
[M]- 239.07993 154.3
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

No patent data available for this compound.