CID 129817

59660-24-1

Structural Information

Molecular Formula
C9H17N5S
SMILES
CC1=C(N=CN1)CSCCNC(=NC)N
InChI
InChI=1S/C9H17N5S/c1-7-8(14-6-13-7)5-15-4-3-12-9(10)11-2/h6H,3-5H2,1-2H3,(H,13,14)(H3,10,11,12)
InChIKey
OFFPEAOWWDXZOY-UHFFFAOYSA-N
Compound name
2-methyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

49
Patents

227.12047 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.12775 150.4
[M+Na]+ 250.10969 156.7
[M-H]- 226.11319 151.1
[M+NH4]+ 245.15429 167.4
[M+K]+ 266.08363 153.1
[M+H-H2O]+ 210.11773 142.2
[M+HCOO]- 272.11867 169.4
[M+CH3COO]- 286.13432 194.5
[M+Na-2H]- 248.09514 151.7
[M]+ 227.11992 149.9
[M]- 227.12102 149.9
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

patents stripe