CID 426444

Nsc191924

Structural Information

Molecular Formula
C27H54NS2
SMILES
CCCCCCCCCCCC[N+](=C1SCCS1)CCCCCCCCCCCC
InChI
InChI=1S/C27H54NS2/c1-3-5-7-9-11-13-15-17-19-21-23-28(27-29-25-26-30-27)24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3/q+1
InChIKey
PRCFEKWNXCWNGA-UHFFFAOYSA-N
Compound name
1,3-dithiolan-2-ylidene(didodecyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.36978 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.37706 218.2
[M+Na]+ 479.35900 215.9
[M-H]- 455.36250 218.9
[M+NH4]+ 474.40360 229.6
[M+K]+ 495.33294 203.6
[M+H-H2O]+ 439.36704 211.7
[M+HCOO]- 501.36798 225.2
[M+CH3COO]- 515.38363 233.5
[M+Na-2H]- 477.34445 210.8
[M]+ 456.36923 223.5
[M]- 456.37033 223.5
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.