CID 5354916

6316-70-7

Structural Information

Molecular Formula
C11H13NO5
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C11H13NO5/c1-15-9-6-8(4-5-12(13)14)7-10(16-2)11(9)17-3/h4-7H,1-3H3/b5-4+
InChIKey
PEPYBEJQAIGLRE-SNAWJCMRSA-N
Compound name
1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

239.07938 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.086656 150.2
[M+Na]+ 262.068598 158.4
[M-H]- 238.072104 154.5
[M+NH4]+ 257.113203 167.6
[M+K]+ 278.042538 153.3
[M+H-H2O]+ 222.076640 148.6
[M+HCOO]- 284.077581 176.1
[M+CH3COO]- 298.093231 186.6
[M+Na-2H]- 260.054046 156.5
[M]+ 239.07883142 154.3
[M]- 239.07992858 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

literature stripe

Patent stripe

patents stripe