CID 3012602

1-(4-nonylsulfanylphenyl)guanidine

Structural Information

Molecular Formula
C16H27N3S
SMILES
CCCCCCCCCSC1=CC=C(C=C1)N=C(N)N
InChI
InChI=1S/C16H27N3S/c1-2-3-4-5-6-7-8-13-20-15-11-9-14(10-12-15)19-16(17)18/h9-12H,2-8,13H2,1H3,(H4,17,18,19)
InChIKey
DDHDGZKUIPAROB-UHFFFAOYSA-N
Compound name
2-(4-nonylsulfanylphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.19257 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.19985 171.2
[M+Na]+ 316.18179 174.5
[M-H]- 292.18529 173.9
[M+NH4]+ 311.22639 186.5
[M+K]+ 332.15573 169.6
[M+H-H2O]+ 276.18983 162.8
[M+HCOO]- 338.19077 190.3
[M+CH3COO]- 352.20642 212.7
[M+Na-2H]- 314.16724 170.5
[M]+ 293.19202 172.2
[M]- 293.19312 172.2
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.