CID 466674

Chembl54938

Structural Information

Molecular Formula
C18H19N5O3S
SMILES
CC1=C(N(C(=O)NC1=O)COCCN(CC#N)CC#N)SC2=CC=CC=C2
InChI
InChI=1S/C18H19N5O3S/c1-14-16(24)21-18(25)23(17(14)27-15-5-3-2-4-6-15)13-26-12-11-22(9-7-19)10-8-20/h2-6H,9-13H2,1H3,(H,21,24,25)
InChIKey
VEHORSJYIIGXAL-UHFFFAOYSA-N
Compound name
2-[cyanomethyl-[2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl]amino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.12085 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12813 191.5
[M+Na]+ 408.11007 199.9
[M-H]- 384.11357 193.8
[M+NH4]+ 403.15467 197.0
[M+K]+ 424.08401 195.9
[M+H-H2O]+ 368.11811 173.3
[M+HCOO]- 430.11905 198.1
[M+CH3COO]- 444.13470 239.2
[M+Na-2H]- 406.09552 189.4
[M]+ 385.12030 186.5
[M]- 385.12140 186.5
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.