CID 12702127

77256-78-1

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC(C)C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)C
InChI
InChI=1S/C12H16N2O4/c1-7(2)9-5-10(8(3)4)12(14(17)18)6-11(9)13(15)16/h5-8H,1-4H3
InChIKey
SYRVNCAMWDHLKB-UHFFFAOYSA-N
Compound name
1,5-dinitro-2,4-di(propan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

252.11101 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 157.1
[M+Na]+ 275.10023 162.9
[M-H]- 251.10373 160.9
[M+NH4]+ 270.14483 172.5
[M+K]+ 291.07417 153.7
[M+H-H2O]+ 235.10827 160.1
[M+HCOO]- 297.10921 180.2
[M+CH3COO]- 311.12486 188.9
[M+Na-2H]- 273.08568 161.0
[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