CID 82560

1-isobutyl-4-nitrobenzene

Structural Information

Molecular Formula
C10H13NO2
SMILES
CC(C)CC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H13NO2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3
InChIKey
DCYMLRJKFWGXEC-UHFFFAOYSA-N
Compound name
1-(2-methylpropyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

204
Patents

179.09464 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.101916 138.2
[M+Na]+ 202.083858 144.8
[M-H]- 178.087364 142.0
[M+NH4]+ 197.128463 157.6
[M+K]+ 218.057798 139.5
[M+H-H2O]+ 162.091900 137.1
[M+HCOO]- 224.092841 162.7
[M+CH3COO]- 238.108491 177.7
[M+Na-2H]- 200.069306 144.6
[M]+ 179.09409142 137.2
[M]- 179.09518858 137.2
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