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]+ 206.08118 140.0
[M+Na]+ 228.06312 155.3
[M+NH4]+ 223.10772 149.1
[M+K]+ 244.03706 153.5
[M-H]- 204.06662 145.3
[M+Na-2H]- 226.04857 145.7
[M]+ 205.07335 143.7
[M]- 205.07445 143.7
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