CID 259649

4-methoxy-3,5-dinitrotoluene

Structural Information

Molecular Formula
C8H8N2O5
SMILES
CC1=CC(=C(C(=C1)[N+](=O)[O-])OC)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O5/c1-5-3-6(9(11)12)8(15-2)7(4-5)10(13)14/h3-4H,1-2H3
InChIKey
HVNUPXQONRHUOX-UHFFFAOYSA-N
Compound name
2-methoxy-5-methyl-1,3-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

212.04332 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05060 142.9
[M+Na]+ 235.03254 150.5
[M-H]- 211.03604 147.3
[M+NH4]+ 230.07714 159.8
[M+K]+ 251.00648 141.8
[M+H-H2O]+ 195.04058 146.0
[M+HCOO]- 257.04152 169.2
[M+CH3COO]- 271.05717 177.8
[M+Na-2H]- 233.01799 151.3
[M]+ 212.04277 142.3
[M]- 212.04387 142.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe