CID 474592

Chembl556483

Structural Information

Molecular Formula
C21H26N2O2S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3CC=CC3)C(C)C)C
InChI
InChI=1S/C21H26N2O2S/c1-13(2)18-19(24)22-21(25)23(12-16-7-5-6-8-16)20(18)26-17-10-14(3)9-15(4)11-17/h5-6,9-11,13,16H,7-8,12H2,1-4H3,(H,22,24,25)
InChIKey
MEZMBROMYHPJEC-UHFFFAOYSA-N
Compound name
1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

370.1715 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17878 188.9
[M+Na]+ 393.16072 198.1
[M-H]- 369.16422 195.7
[M+NH4]+ 388.20532 200.9
[M+K]+ 409.13466 190.9
[M+H-H2O]+ 353.16876 180.5
[M+HCOO]- 415.16970 202.3
[M+CH3COO]- 429.18535 216.0
[M+Na-2H]- 391.14617 183.6
[M]+ 370.17095 192.0
[M]- 370.17205 192.0
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

patents stripe