CID 3070482

3-(3-(dimethylamino)propyl)-5-(5-imidazolylmethyl)-2-thiohydantoin dihydrochloride

Structural Information

Molecular Formula
C12H19N5OS
SMILES
CN(C)CCCN1C(=O)C(NC1=S)CC2=CN=CN2
InChI
InChI=1S/C12H19N5OS/c1-16(2)4-3-5-17-11(18)10(15-12(17)19)6-9-7-13-8-14-9/h7-8,10H,3-6H2,1-2H3,(H,13,14)(H,15,19)
InChIKey
BOMPAWUACARFFH-UHFFFAOYSA-N
Compound name
3-[3-(dimethylamino)propyl]-5-(1H-imidazol-5-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.13104 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.13832 166.5
[M+Na]+ 304.12026 174.1
[M-H]- 280.12376 167.4
[M+NH4]+ 299.16486 180.7
[M+K]+ 320.09420 169.7
[M+H-H2O]+ 264.12830 158.3
[M+HCOO]- 326.12924 179.3
[M+CH3COO]- 340.14489 198.7
[M+Na-2H]- 302.10571 162.1
[M]+ 281.13049 166.4
[M]- 281.13159 166.4
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.