CID 3043992

Dodecylmethyl(3-(p-nitrobenzamido)propyl)sulfonium bromide

Structural Information

Molecular Formula
C23H39N2O3S
SMILES
CCCCCCCCCCCC[S+](C)CCCNC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C23H38N2O3S/c1-3-4-5-6-7-8-9-10-11-12-19-29(2)20-13-18-24-23(26)21-14-16-22(17-15-21)25(27)28/h14-17H,3-13,18-20H2,1-2H3/p+1
InChIKey
VDAZASTZLNCOJT-UHFFFAOYSA-O
Compound name
dodecyl-methyl-[3-[(4-nitrobenzoyl)amino]propyl]sulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.26813 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.27541 210.4
[M+Na]+ 446.25735 209.5
[M-H]- 422.26085 211.5
[M+NH4]+ 441.30195 234.4
[M+K]+ 462.23129 194.6
[M+H-H2O]+ 406.26539 208.2
[M+HCOO]- 468.26633 224.6
[M+CH3COO]- 482.28198 219.2
[M+Na-2H]- 444.24280 209.4
[M]+ 423.26758 212.6
[M]- 423.26868 212.6
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.