CID 135545029

Ccg-254911

Structural Information

Molecular Formula
C22H31N5O2S
SMILES
CCCCCN1C(=O)NN=C1SCC2=CC(=O)NC(=N2)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C22H31N5O2S/c1-2-3-4-5-27-20(29)25-26-21(27)30-13-17-9-18(28)24-19(23-17)22-10-14-6-15(11-22)8-16(7-14)12-22/h9,14-16H,2-8,10-13H2,1H3,(H,25,29)(H,23,24,28)
InChIKey
IPHANCVCORUICU-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-4-[(5-oxo-4-pentyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

429.21985 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.227126 195.7
[M+Na]+ 452.209068 199.2
[M-H]- 428.212574 188.0
[M+NH4]+ 447.253673 207.2
[M+K]+ 468.183008 192.6
[M+H-H2O]+ 412.217110 186.1
[M+HCOO]- 474.218051 191.0
[M+CH3COO]- 488.233701 199.1
[M+Na-2H]- 450.194516 199.9
[M]+ 429.21930142 199.7
[M]- 429.22039858 199.7
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.