CID 3084633

4-chloro-3,5-dinitrocumene

Structural Information

Molecular Formula
C9H9ClN2O4
SMILES
CC(C)C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H9ClN2O4/c1-5(2)6-3-7(11(13)14)9(10)8(4-6)12(15)16/h3-5H,1-2H3
InChIKey
FBSUNNPCBMOYOT-UHFFFAOYSA-N
Compound name
2-chloro-1,3-dinitro-5-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

244.02509 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.03237 151.7
[M+Na]+ 267.01431 166.0
[M+NH4]+ 262.05891 159.4
[M+K]+ 282.98825 171.9
[M-H]- 243.01781 155.8
[M+Na-2H]- 264.99976 156.6
[M]+ 244.02454 155.0
[M]- 244.02564 155.0
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