CID 162853

Benzene, dodecylnitro-

Structural Information

Molecular Formula

C₁₈H₂₉NO₂

SMILES

CCCCCCCCCCCCC1=CC=CC=C1[N+](=O)[O-]

InChI

InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19(20)21/h12-13,15-16H,2-11,14H2,1H3

InChIKey

QWLHSHGYLNXYPS-UHFFFAOYSA-N

Compound name

1-dodecyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 291.21982 Da
Monoisotopic Mass: 8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	292.227096	177.2
[M+Na]+	314.209038	180.6
[M-H]-	290.212544	179.3
[M+NH4]+	309.253643	192.1
[M+K]+	330.182978	172.7
[M+H-H2O]+	274.217080	174.2
[M+HCOO]-	336.218021	199.9
[M+CH3COO]-	350.233671	201.4
[M+Na-2H]-	312.194486	180.3
[M]+	291.21927142	179.7
[M]-	291.22036858	179.7

Literature stripe

literature stripe

Patent stripe

patents stripe