CID 8331

Bulan

Structural Information

Molecular Formula
C16H15Cl2NO2
SMILES
CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H15Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15-16H,2H2,1H3
InChIKey
SXLBEAVIHFLZQB-UHFFFAOYSA-N
Compound name
1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3
References

271
Patents

323.04797 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.05525 172.7
[M+Na]+ 346.03719 178.7
[M-H]- 322.04069 177.8
[M+NH4]+ 341.08179 186.9
[M+K]+ 362.01113 169.1
[M+H-H2O]+ 306.04523 171.3
[M+HCOO]- 368.04617 185.7
[M+CH3COO]- 382.06182 201.5
[M+Na-2H]- 344.02264 174.9
[M]+ 323.04742 174.6
[M]- 323.04852 174.6
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.