CID 86858

1-sec-butyl-2-nitrobenzene

Structural Information

Molecular Formula
C10H13NO2
SMILES
CCC(C)C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C10H13NO2/c1-3-8(2)9-6-4-5-7-10(9)11(12)13/h4-8H,3H2,1-2H3
InChIKey
GMQQDASXGTUDPJ-UHFFFAOYSA-N
Compound name
1-butan-2-yl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

179.09464 Da
Monoisotopic Mass

3.9
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.