CID 3012609

1-(4-hexadecylsulfanylphenyl)guanidine

Structural Information

Molecular Formula
C23H41N3S
SMILES
CCCCCCCCCCCCCCCCSC1=CC=C(C=C1)N=C(N)N
InChI
InChI=1S/C23H41N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-22-18-16-21(17-19-22)26-23(24)25/h16-19H,2-15,20H2,1H3,(H4,24,25,26)
InChIKey
JQGDITCCTHRMRB-UHFFFAOYSA-N
Compound name
2-(4-hexadecylsulfanylphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.30212 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.30940 200.4
[M+Na]+ 414.29134 200.6
[M-H]- 390.29484 201.5
[M+NH4]+ 409.33594 211.6
[M+K]+ 430.26528 194.0
[M+H-H2O]+ 374.29938 190.6
[M+HCOO]- 436.30032 217.1
[M+CH3COO]- 450.31597 233.5
[M+Na-2H]- 412.27679 196.4
[M]+ 391.30157 203.8
[M]- 391.30267 203.8
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

No patent data available for this compound.