CID 139040

4,5-dimethoxy-2-nitrotoluene

Structural Information

Molecular Formula
C9H11NO4
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])OC)OC
InChI
InChI=1S/C9H11NO4/c1-6-4-8(13-2)9(14-3)5-7(6)10(11)12/h4-5H,1-3H3
InChIKey
BNJRARLHTLUQCH-UHFFFAOYSA-N
Compound name
1,2-dimethoxy-4-methyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1050
Patents

197.0688 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07608 138.6
[M+Na]+ 220.05802 152.3
[M+NH4]+ 215.10262 146.5
[M+K]+ 236.03196 149.4
[M-H]- 196.06152 141.6
[M+Na-2H]- 218.04347 144.6
[M]+ 197.06825 141.3
[M]- 197.06935 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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