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

1978
Patents

197.0688 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.076076 138.6
[M+Na]+ 220.058018 147.5
[M-H]- 196.061524 143.2
[M+NH4]+ 215.102623 157.8
[M+K]+ 236.031958 142.9
[M+H-H2O]+ 180.066060 137.5
[M+HCOO]- 242.067001 164.7
[M+CH3COO]- 256.082651 180.2
[M+Na-2H]- 218.043466 145.7
[M]+ 197.06825142 141.4
[M]- 197.06934858 141.4
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