CID 3084633

Benzene, 2-chloro-5-(1-methylethyl)-1,3-dinitro-

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 158.9
[M-H]- 243.01781 155.3
[M+NH4]+ 262.05891 168.0
[M+K]+ 282.98825 148.5
[M+H-H2O]+ 227.02235 156.2
[M+HCOO]- 289.02329 172.1
[M+CH3COO]- 303.03894 183.1
[M+Na-2H]- 264.99976 157.4
[M]+ 244.02454 151.6
[M]- 244.02564 151.6
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