CID 3012601

1-(4-octylsulfanylphenyl)guanidine

Structural Information

Molecular Formula
C15H25N3S
SMILES
CCCCCCCCSC1=CC=C(C=C1)N=C(N)N
InChI
InChI=1S/C15H25N3S/c1-2-3-4-5-6-7-12-19-14-10-8-13(9-11-14)18-15(16)17/h8-11H,2-7,12H2,1H3,(H4,16,17,18)
InChIKey
NQGLVMNHFTYHAY-UHFFFAOYSA-N
Compound name
2-(4-octylsulfanylphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.1769 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.18418 167.0
[M+Na]+ 302.16612 170.7
[M-H]- 278.16962 169.8
[M+NH4]+ 297.21072 182.8
[M+K]+ 318.14006 166.0
[M+H-H2O]+ 262.17416 158.7
[M+HCOO]- 324.17510 186.4
[M+CH3COO]- 338.19075 209.7
[M+Na-2H]- 300.15157 166.7
[M]+ 279.17635 167.6
[M]- 279.17745 167.6
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.