CID 135419065

Maybridge4_003354

Structural Information

Molecular Formula
C24H30N4O2S
SMILES
CCCCC1=CC(=C(C=C1)NC(=O)CSC2=NC(=C(C(=O)N2)C#N)C3CCCCC3)C
InChI
InChI=1S/C24H30N4O2S/c1-3-4-8-17-11-12-20(16(2)13-17)26-21(29)15-31-24-27-22(18-9-6-5-7-10-18)19(14-25)23(30)28-24/h11-13,18H,3-10,15H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKey
GBDKYZQJONYDPW-UHFFFAOYSA-N
Compound name
N-(4-butyl-2-methylphenyl)-2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

438.20895 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.21623 208.8
[M+Na]+ 461.19817 215.0
[M-H]- 437.20167 211.7
[M+NH4]+ 456.24277 213.9
[M+K]+ 477.17211 206.4
[M+H-H2O]+ 421.20621 192.1
[M+HCOO]- 483.20715 215.4
[M+CH3COO]- 497.22280 237.2
[M+Na-2H]- 459.18362 204.6
[M]+ 438.20840 202.3
[M]- 438.20950 202.3
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.