CID 3012599

1-(4-hexylsulfanylphenyl)guanidine

Structural Information

Molecular Formula
C13H21N3S
SMILES
CCCCCCSC1=CC=C(C=C1)N=C(N)N
InChI
InChI=1S/C13H21N3S/c1-2-3-4-5-10-17-12-8-6-11(7-9-12)16-13(14)15/h6-9H,2-5,10H2,1H3,(H4,14,15,16)
InChIKey
KAGHLATTXWHDAF-UHFFFAOYSA-N
Compound name
2-(4-hexylsulfanylphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.14561 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15289 158.5
[M+Na]+ 274.13483 163.1
[M-H]- 250.13833 161.7
[M+NH4]+ 269.17943 175.4
[M+K]+ 290.10877 158.8
[M+H-H2O]+ 234.14287 150.6
[M+HCOO]- 296.14381 178.5
[M+CH3COO]- 310.15946 203.7
[M+Na-2H]- 272.12028 159.1
[M]+ 251.14506 158.4
[M]- 251.14616 158.4
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.