CID 3054539

4(1h)-pyrimidinone, 2-((2-(((5-methyl-1h-imidazol-4-yl)methyl)thio)ethyl)amino)-5-(2-thienylmethyl)-, dihydrobromide

Structural Information

Molecular Formula
C16H19N5OS2
SMILES
CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC=CS3
InChI
InChI=1S/C16H19N5OS2/c1-11-14(20-10-19-11)9-23-6-4-17-16-18-8-12(15(22)21-16)7-13-3-2-5-24-13/h2-3,5,8,10H,4,6-7,9H2,1H3,(H,19,20)(H2,17,18,21,22)
InChIKey
BTOWXISBYWBZAB-UHFFFAOYSA-N
Compound name
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

361.1031 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11038 177.0
[M+Na]+ 384.09232 188.0
[M-H]- 360.09582 180.8
[M+NH4]+ 379.13692 188.2
[M+K]+ 400.06626 179.2
[M+H-H2O]+ 344.10036 169.7
[M+HCOO]- 406.10130 188.9
[M+CH3COO]- 420.11695 186.8
[M+Na-2H]- 382.07777 175.2
[M]+ 361.10255 180.7
[M]- 361.10365 180.7
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

patents stripe