CID 3068227

83222-98-4

Structural Information

Molecular Formula
C14H23N7S
SMILES
CC1=C(N=CN1)CSCCNC(=NCCCN2C=CN=C2)N
InChI
InChI=1S/C14H23N7S/c1-12-13(20-10-19-12)9-22-8-5-18-14(15)17-3-2-6-21-7-4-16-11-21/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,19,20)(H3,15,17,18)
InChIKey
KUGGCONTUFJGJS-UHFFFAOYSA-N
Compound name
2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.17355 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.180826 171.2
[M+Na]+ 344.162768 177.9
[M-H]- 320.166274 173.3
[M+NH4]+ 339.207373 183.6
[M+K]+ 360.136708 172.9
[M+H-H2O]+ 304.170810 161.1
[M+HCOO]- 366.171751 190.3
[M+CH3COO]- 380.187401 210.5
[M+Na-2H]- 342.148216 171.7
[M]+ 321.17300142 173.8
[M]- 321.17409858 173.8
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.