CID 3020492

85187-23-1

Structural Information

Molecular Formula
C15H22N2O4
SMILES
CC(C)C1=CC(=C(C(=C1[N+](=O)[O-])C(C)C)[N+](=O)[O-])C(C)C
InChI
InChI=1S/C15H22N2O4/c1-8(2)11-7-12(9(3)4)15(17(20)21)13(10(5)6)14(11)16(18)19/h7-10H,1-6H3
InChIKey
NGJYAFYAFKBGRH-UHFFFAOYSA-N
Compound name
2,4-dinitro-1,3,5-tri(propan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

294.15796 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.16524 169.2
[M+Na]+ 317.14718 174.4
[M-H]- 293.15068 172.8
[M+NH4]+ 312.19178 190.6
[M+K]+ 333.12112 165.1
[M+H-H2O]+ 277.15522 172.1
[M+HCOO]- 339.15616 196.9
[M+CH3COO]- 353.17181 199.5
[M+Na-2H]- 315.13263 170.1
[M]+ 294.15741 168.2
[M]- 294.15851 168.2
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