CID 33806

2-nitro-3,5,6-trimethylbenzofuran

Structural Information

Molecular Formula
C11H11NO3
SMILES
CC1=CC2=C(C=C1C)OC(=C2C)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO3/c1-6-4-9-8(3)11(12(13)14)15-10(9)5-7(6)2/h4-5H,1-3H3
InChIKey
PSGGVEHPNBDJNA-UHFFFAOYSA-N
Compound name
3,5,6-trimethyl-2-nitro-1-benzofuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

205.0739 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 140.9
[M+Na]+ 228.063118 152.1
[M-H]- 204.066624 147.8
[M+NH4]+ 223.107723 161.8
[M+K]+ 244.037058 146.6
[M+H-H2O]+ 188.071160 140.7
[M+HCOO]- 250.072101 167.3
[M+CH3COO]- 264.087751 182.6
[M+Na-2H]- 226.048566 149.2
[M]+ 205.07335142 145.0
[M]- 205.07444858 145.0
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