CID 3002833

Chembl64089

Structural Information

Molecular Formula
C24H42N2S2
SMILES
CCCCCCCCCCCCCCCCCCNC(=S)C1=CC=CNC1=S
InChI
InChI=1S/C24H42N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-23(27)22-19-18-21-26-24(22)28/h18-19,21H,2-17,20H2,1H3,(H,25,27)(H,26,28)
InChIKey
ONGFVVZZOJAMKX-UHFFFAOYSA-N
Compound name
N-octadecyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.27893 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.28621 201.3
[M+Na]+ 445.26815 202.3
[M-H]- 421.27165 198.9
[M+NH4]+ 440.31275 210.1
[M+K]+ 461.24209 192.2
[M+H-H2O]+ 405.27619 192.2
[M+HCOO]- 467.27713 207.5
[M+CH3COO]- 481.29278 228.3
[M+Na-2H]- 443.25360 195.8
[M]+ 422.27838 205.4
[M]- 422.27948 205.4
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.