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

22
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 156.1
[M+Na]+ 275.10023 163.7
[M-H]- 251.10373 160.7
[M+NH4]+ 270.14483 172.2
[M+K]+ 291.07417 154.1
[M+H-H2O]+ 235.10827 159.8
[M+HCOO]- 297.10921 179.6
[M+CH3COO]- 311.12486 188.2
[M+Na-2H]- 273.08568 163.5
[M]+ 252.11046 155.4
[M]- 252.11156 155.4
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