CID 3019859

5-tert-butyl-4,6-dinitro-m-xylene

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC1=CC(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C
InChI
InChI=1S/C12H16N2O4/c1-7-6-8(2)11(14(17)18)9(12(3,4)5)10(7)13(15)16/h6H,1-5H3
InChIKey
ZHFGLQLHVTZCGJ-UHFFFAOYSA-N
Compound name
3-tert-butyl-1,5-dimethyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

252.11101 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 166.5
[M+Na]+ 275.10023 172.8
[M+NH4]+ 270.14483 175.3
[M+K]+ 291.07417 181.6
[M-H]- 251.10373 162.4
[M+Na-2H]- 273.08568 165.0
[M]+ 252.11046 168.4
[M]- 252.11156 168.4
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