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
2
Annotation Hits

0
References

36
Patents

210.06406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07134 144.5
[M+Na]+ 233.05328 150.8
[M-H]- 209.05678 148.4
[M+NH4]+ 228.09788 161.2
[M+K]+ 249.02722 141.8
[M+H-H2O]+ 193.06132 147.6
[M+HCOO]- 255.06226 169.5
[M+CH3COO]- 269.07791 178.3
[M+Na-2H]- 231.03873 151.6
[M]+ 210.06351 142.0
[M]- 210.06461 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