CID 5383478

Benzofuran, 5-methoxy-2,3-dimethyl-6-(2-nitroethenyl)-

Structural Information

Molecular Formula
C13H13NO4
SMILES
CC1=C(OC2=C1C=C(C(=C2)/C=C/[N+](=O)[O-])OC)C
InChI
InChI=1S/C13H13NO4/c1-8-9(2)18-13-6-10(4-5-14(15)16)12(17-3)7-11(8)13/h4-7H,1-3H3/b5-4+
InChIKey
ZLQFCMAWVPYKBK-SNAWJCMRSA-N
Compound name
5-methoxy-2,3-dimethyl-6-[(E)-2-nitroethenyl]-1-benzofuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.08446 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.091736 153.4
[M+Na]+ 270.073678 163.8
[M-H]- 246.077184 159.9
[M+NH4]+ 265.118283 172.4
[M+K]+ 286.047618 157.8
[M+H-H2O]+ 230.081720 152.6
[M+HCOO]- 292.082661 179.4
[M+CH3COO]- 306.098311 189.1
[M+Na-2H]- 268.059126 160.7
[M]+ 247.08391142 158.6
[M]- 247.08500858 158.6
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

No patent data available for this compound.