CID 66629

Benzene, 1-(1-methylethyl)-2,4-dinitro-

Structural Information

Molecular Formula
C9H10N2O4
SMILES
CC(C)C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O4/c1-6(2)8-4-3-7(10(12)13)5-9(8)11(14)15/h3-6H,1-2H3
InChIKey
BAWGGSYXBBWRAO-UHFFFAOYSA-N
Compound name
2,4-dinitro-1-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

41
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 144.5
[M+Na]+ 233.053278 150.8
[M-H]- 209.056784 148.4
[M+NH4]+ 228.097883 161.2
[M+K]+ 249.027218 141.8
[M+H-H2O]+ 193.061320 147.6
[M+HCOO]- 255.062261 169.5
[M+CH3COO]- 269.077911 178.3
[M+Na-2H]- 231.038726 151.6
[M]+ 210.06351142 142.0
[M]- 210.06460858 142.0
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