CID 3063384

100650-68-8

Structural Information

Molecular Formula
C13H22N4OS2
SMILES
CC(C)NC(=S)NCCSCC1C2=C(CCO1)NC=N2
InChI
InChI=1S/C13H22N4OS2/c1-9(2)17-13(19)14-4-6-20-7-11-12-10(3-5-18-11)15-8-16-12/h8-9,11H,3-7H2,1-2H3,(H,15,16)(H2,14,17,19)
InChIKey
QWFIHMWKWNWCIR-UHFFFAOYSA-N
Compound name
1-propan-2-yl-3-[2-(1,4,6,7-tetrahydropyrano[3,4-d]imidazol-4-ylmethylsulfanyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1235 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13078 168.3
[M+Na]+ 337.11272 172.6
[M-H]- 313.11622 168.0
[M+NH4]+ 332.15732 181.4
[M+K]+ 353.08666 168.3
[M+H-H2O]+ 297.12076 161.6
[M+HCOO]- 359.12170 174.3
[M+CH3COO]- 373.13735 205.1
[M+Na-2H]- 335.09817 167.9
[M]+ 314.12295 167.8
[M]- 314.12405 167.8
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.