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 165.3
[M+Na]+ 317.11550 171.6
[M-H]- 293.11900 166.0
[M+NH4]+ 312.16010 177.4
[M+K]+ 333.08944 168.7
[M+H-H2O]+ 277.12354 150.1
[M+HCOO]- 339.12448 177.1
[M+CH3COO]- 353.14013 214.8
[M+Na-2H]- 315.10095 168.3
[M]+ 294.12573 159.7
[M]- 294.12683 159.7
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.