CID 137948

2,5-di-tert-butylnitrobenzene

Structural Information

Molecular Formula
C14H21NO2
SMILES
CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C14H21NO2/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)15(16)17/h7-9H,1-6H3
InChIKey
LXBUSXRSPLOXCP-UHFFFAOYSA-N
Compound name
1,4-ditert-butyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

235.15723 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.164506 153.8
[M+Na]+ 258.146448 161.1
[M-H]- 234.149954 158.1
[M+NH4]+ 253.191053 171.9
[M+K]+ 274.120388 155.3
[M+H-H2O]+ 218.154490 153.6
[M+HCOO]- 280.155431 175.0
[M+CH3COO]- 294.171081 189.4
[M+Na-2H]- 256.131896 161.4
[M]+ 235.15668142 154.2
[M]- 235.15777858 154.2
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