CID 210319

Sopromidine

Structural Information

Molecular Formula
C14H23N7S
SMILES
CC1=C(N=CN1)CSCCN=C(N)N[C@H](C)CC2=CN=CN2
InChI
InChI=1S/C14H23N7S/c1-10(5-12-6-16-8-19-12)21-14(15)17-3-4-22-7-13-11(2)18-9-20-13/h6,8-10H,3-5,7H2,1-2H3,(H,16,19)(H,18,20)(H3,15,17,21)/t10-/m1/s1
InChIKey
JXJRIXGXPTZOCF-SNVBAGLBSA-N
Compound name
1-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

49
Patents

321.17355 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.180826 172.1
[M+Na]+ 344.162768 178.0
[M-H]- 320.166274 173.1
[M+NH4]+ 339.207373 183.7
[M+K]+ 360.136708 172.8
[M+H-H2O]+ 304.170810 162.4
[M+HCOO]- 366.171751 188.7
[M+CH3COO]- 380.187401 209.1
[M+Na-2H]- 342.148216 171.3
[M]+ 321.17300142 172.3
[M]- 321.17409858 172.3
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