CID 139835

2-methoxy-1,3-dimethyl-5-nitrobenzene

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC1=CC(=CC(=C1OC)C)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3
InChIKey
HSDNHFOJTRMGER-UHFFFAOYSA-N
Compound name
2-methoxy-1,3-dimethyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

181.0739 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 135.3
[M+Na]+ 204.063118 144.4
[M-H]- 180.066624 140.0
[M+NH4]+ 199.107723 155.3
[M+K]+ 220.037058 139.4
[M+H-H2O]+ 164.071160 134.6
[M+HCOO]- 226.072101 161.3
[M+CH3COO]- 240.087751 178.1
[M+Na-2H]- 202.048566 142.4
[M]+ 181.07335142 136.8
[M]- 181.07444858 136.8
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