CID 3012600

1-(4-heptylsulfanylphenyl)guanidine

Structural Information

Molecular Formula
C14H23N3S
SMILES
CCCCCCCSC1=CC=C(C=C1)N=C(N)N
InChI
InChI=1S/C14H23N3S/c1-2-3-4-5-6-11-18-13-9-7-12(8-10-13)17-14(15)16/h7-10H,2-6,11H2,1H3,(H4,15,16,17)
InChIKey
ZJNOTOPBGUANOU-UHFFFAOYSA-N
Compound name
2-(4-heptylsulfanylphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.16125 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.16853 162.7
[M+Na]+ 288.15047 166.9
[M-H]- 264.15397 165.8
[M+NH4]+ 283.19507 179.1
[M+K]+ 304.12441 162.4
[M+H-H2O]+ 248.15851 154.7
[M+HCOO]- 310.15945 182.5
[M+CH3COO]- 324.17510 206.7
[M+Na-2H]- 286.13592 162.9
[M]+ 265.16070 163.0
[M]- 265.16180 163.0
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.