CID 136666675

N-cyclohexyl-4-(1h-imidazol-4-yl)-1-piperidinecarbothioamide maleate salt

Structural Information

Molecular Formula
C14H13N7OS
SMILES
C1=CC(=CC=C1C(=S)N)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C14H13N7OS/c15-11(23)7-1-3-8(4-2-7)17-5-9-6-18-12-10(19-9)13(22)21-14(16)20-12/h1-4,6,17H,5H2,(H2,15,23)(H3,16,18,20,21,22)
InChIKey
JMPFCQRNHAWPJN-UHFFFAOYSA-N
Compound name
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.09024 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09752 171.8
[M+Na]+ 350.07946 181.2
[M-H]- 326.08296 172.8
[M+NH4]+ 345.12406 180.1
[M+K]+ 366.05340 172.7
[M+H-H2O]+ 310.08750 162.7
[M+HCOO]- 372.08844 185.5
[M+CH3COO]- 386.10409 180.5
[M+Na-2H]- 348.06491 177.0
[M]+ 327.08969 169.4
[M]- 327.09079 169.4
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.