CID 126339

71850-77-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
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

literature stripe

Patent stripe

patents stripe