CID 5388438

Nsc636117

Structural Information

Molecular Formula
C23H29N5O2S
SMILES
CC(C)C1=CC=C(C=C1)/C=C/C2=CC(=NC(=S)N2)C(=O)NNC(=O)NC3CCCCC3
InChI
InChI=1S/C23H29N5O2S/c1-15(2)17-11-8-16(9-12-17)10-13-19-14-20(26-23(31)25-19)21(29)27-28-22(30)24-18-6-4-3-5-7-18/h8-15,18H,3-7H2,1-2H3,(H,27,29)(H2,24,28,30)(H,25,26,31)/b13-10+
InChIKey
SSJPAPHDBGNZKD-JLHYYAGUSA-N
Compound name
1-cyclohexyl-3-[[6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-4-carbonyl]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.2042 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.21148 204.4
[M+Na]+ 462.19342 205.5
[M-H]- 438.19692 208.4
[M+NH4]+ 457.23802 209.2
[M+K]+ 478.16736 198.0
[M+H-H2O]+ 422.20146 193.9
[M+HCOO]- 484.20240 214.8
[M+CH3COO]- 498.21805 232.1
[M+Na-2H]- 460.17887 202.3
[M]+ 439.20365 198.3
[M]- 439.20475 198.3
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

No patent data available for this compound.