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

39
Patents

252.11101 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 156.1
[M+Na]+ 275.100228 163.7
[M-H]- 251.103734 160.7
[M+NH4]+ 270.144833 172.2
[M+K]+ 291.074168 154.1
[M+H-H2O]+ 235.108270 159.8
[M+HCOO]- 297.109211 179.6
[M+CH3COO]- 311.124861 188.2
[M+Na-2H]- 273.085676 163.5
[M]+ 252.11046142 155.4
[M]- 252.11155858 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