CID 103630

52378-40-2

Structural Information

Molecular Formula
C10H15N5S2
SMILES
CC1=C(N=CN1)CSCCN=C(NC#N)SC
InChI
InChI=1S/C10H15N5S2/c1-8-9(15-7-14-8)5-17-4-3-12-10(16-2)13-6-11/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
WSUNDBVVUCLXTG-UHFFFAOYSA-N
Compound name
methyl N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

269.07687 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08415 152.2
[M+Na]+ 292.06609 159.4
[M+NH4]+ 287.11069 155.7
[M+K]+ 308.04003 149.7
[M-H]- 268.06959 146.1
[M+Na-2H]- 290.05154 153.0
[M]+ 269.07632 151.1
[M]- 269.07742 151.1
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