CID 11849

2,4-dinitromesitylene

Structural Information

Molecular Formula
C9H10N2O4
SMILES
CC1=CC(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C
InChI
InChI=1S/C9H10N2O4/c1-5-4-6(2)9(11(14)15)7(3)8(5)10(12)13/h4H,1-3H3
InChIKey
OFMLQCPPVSVIDD-UHFFFAOYSA-N
Compound name
1,3,5-trimethyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

106
Patents

210.06406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.071336 143.8
[M+Na]+ 233.053278 152.1
[M-H]- 209.056784 148.4
[M+NH4]+ 228.097883 161.2
[M+K]+ 249.027218 142.7
[M+H-H2O]+ 193.061320 147.3
[M+HCOO]- 255.062261 169.6
[M+CH3COO]- 269.077911 179.9
[M+Na-2H]- 231.038726 150.9
[M]+ 210.06351142 142.6
[M]- 210.06460858 142.6
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