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]+ 322.18083 171.2
[M+Na]+ 344.16277 177.9
[M-H]- 320.16627 173.3
[M+NH4]+ 339.20737 183.6
[M+K]+ 360.13671 172.9
[M+H-H2O]+ 304.17081 161.1
[M+HCOO]- 366.17175 190.3
[M+CH3COO]- 380.18740 210.5
[M+Na-2H]- 342.14822 171.7
[M]+ 321.17300 173.8
[M]- 321.17410 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.