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

4
Patents

291.21982 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.22710 177.2
[M+Na]+ 314.20904 180.6
[M-H]- 290.21254 179.3
[M+NH4]+ 309.25364 192.1
[M+K]+ 330.18298 172.7
[M+H-H2O]+ 274.21708 174.2
[M+HCOO]- 336.21802 199.9
[M+CH3COO]- 350.23367 201.4
[M+Na-2H]- 312.19449 180.3
[M]+ 291.21927 179.7
[M]- 291.22037 179.7
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