CID 107047

2-sec-butyl-5-nitrobenzyl chloride

Structural Information

Molecular Formula
C11H14ClNO2
SMILES
CCC(C)C1=C(C=C(C=C1)[N+](=O)[O-])CCl
InChI
InChI=1S/C11H14ClNO2/c1-3-8(2)11-5-4-10(13(14)15)6-9(11)7-12/h4-6,8H,3,7H2,1-2H3
InChIKey
JMCWLVUFEAUUQQ-UHFFFAOYSA-N
Compound name
1-butan-2-yl-2-(chloromethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0713 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07858 147.3
[M+Na]+ 250.06052 161.7
[M+NH4]+ 245.10512 156.2
[M+K]+ 266.03446 156.9
[M-H]- 226.06402 151.0
[M+Na-2H]- 248.04597 153.7
[M]+ 227.07075 150.7
[M]- 227.07185 150.7
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.