CID 135499681

Chembl33309

Structural Information

Molecular Formula
C21H22N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCC2)CC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C21H22N2OS/c1-14-19(13-15-10-11-16-6-2-3-7-17(16)12-15)22-21(23-20(14)24)25-18-8-4-5-9-18/h2-3,6-7,10-12,18H,4-5,8-9,13H2,1H3,(H,22,23,24)
InChIKey
YJHYHAXJKJMTFH-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-5-methyl-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.1453 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15258 183.1
[M+Na]+ 373.13452 191.5
[M-H]- 349.13802 189.8
[M+NH4]+ 368.17912 196.3
[M+K]+ 389.10846 183.4
[M+H-H2O]+ 333.14256 174.3
[M+HCOO]- 395.14350 195.8
[M+CH3COO]- 409.15915 192.7
[M+Na-2H]- 371.11997 182.2
[M]+ 350.14475 182.8
[M]- 350.14585 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.