CID 135511197

5-iodo-4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C19H19IN2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)I)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C19H19IN2OS/c1-3-12(2)24-19-21-16(17(20)18(23)22-19)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,3,11H2,1-2H3,(H,21,22,23)
InChIKey
BTNGNMJJRNTEKC-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-5-iodo-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.02628 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.03356 183.1
[M+Na]+ 473.01550 184.8
[M-H]- 449.01900 179.3
[M+NH4]+ 468.06010 190.3
[M+K]+ 488.98944 183.3
[M+H-H2O]+ 433.02354 170.7
[M+HCOO]- 495.02448 190.9
[M+CH3COO]- 509.04013 188.4
[M+Na-2H]- 471.00095 173.3
[M]+ 450.02573 182.8
[M]- 450.02683 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.