CID 5383478

37714-51-5

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]+ 248.09174 153.4
[M+Na]+ 270.07368 163.8
[M-H]- 246.07718 159.9
[M+NH4]+ 265.11828 172.4
[M+K]+ 286.04762 157.8
[M+H-H2O]+ 230.08172 152.6
[M+HCOO]- 292.08266 179.4
[M+CH3COO]- 306.09831 189.1
[M+Na-2H]- 268.05913 160.7
[M]+ 247.08391 158.6
[M]- 247.08501 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.