CID 4430121

1-(2,4-dinitro-phenylsulfanyl)-dodecane

Structural Information

Molecular Formula
C18H28N2O4S
SMILES
CCCCCCCCCCCCSC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H28N2O4S/c1-2-3-4-5-6-7-8-9-10-11-14-25-18-13-12-16(19(21)22)15-17(18)20(23)24/h12-13,15H,2-11,14H2,1H3
InChIKey
OCKPJSICGVDMNH-UHFFFAOYSA-N
Compound name
1-dodecylsulfanyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

368.17697 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18425 194.0
[M+Na]+ 391.16619 195.8
[M-H]- 367.16969 195.9
[M+NH4]+ 386.21079 214.1
[M+K]+ 407.14013 182.8
[M+H-H2O]+ 351.17423 194.3
[M+HCOO]- 413.17517 230.4
[M+CH3COO]- 427.19082 208.1
[M+Na-2H]- 389.15164 195.1
[M]+ 368.17642 195.8
[M]- 368.17752 195.8
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

patents stripe