CID 3063385

100650-69-9

Structural Information

Molecular Formula
C12H18N6OS
SMILES
CN=C(NCCSCC1C2=C(CCO1)NC=N2)NC#N
InChI
InChI=1S/C12H18N6OS/c1-14-12(16-7-13)15-3-5-20-6-10-11-9(2-4-19-10)17-8-18-11/h8,10H,2-6H2,1H3,(H,17,18)(H2,14,15,16)
InChIKey
HHUUPULKLSRLTN-UHFFFAOYSA-N
Compound name
1-cyano-2-methyl-3-[2-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethylsulfanyl)ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.12628 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13356 168.9
[M+Na]+ 317.11550 175.1
[M+NH4]+ 312.16010 171.6
[M+K]+ 333.08944 167.0
[M-H]- 293.11900 163.7
[M+Na-2H]- 315.10095 168.1
[M]+ 294.12573 167.3
[M]- 294.12683 167.3
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.