CID 11740154

N1,n14-bis((s-methyl)isothioureido)tetradecane

Structural Information

Molecular Formula
C18H38N4S2
SMILES
CSC(=NCCCCCCCCCCCCCCN=C(N)SC)N
InChI
InChI=1S/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)
InChIKey
IOKDMHHZKWLWKO-UHFFFAOYSA-N
Compound name
methyl N'-[14-[[amino(methylsulfanyl)methylidene]amino]tetradecyl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

374.25378 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.26106 190.8
[M+Na]+ 397.24300 190.2
[M-H]- 373.24650 189.5
[M+NH4]+ 392.28760 202.9
[M+K]+ 413.21694 184.3
[M+H-H2O]+ 357.25104 180.9
[M+HCOO]- 419.25198 202.5
[M+CH3COO]- 433.26763 231.5
[M+Na-2H]- 395.22845 185.6
[M]+ 374.25323 194.1
[M]- 374.25433 194.1
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