CID 3066088

109493-27-8

Structural Information

Molecular Formula
C21H18N6O2S
SMILES
CC1=C(C=C2C(=N1)N(C(=S)N(C2=O)C)CC3=CC=CC=C3)C(=O)NC4=NC=CC=N4
InChI
InChI=1S/C21H18N6O2S/c1-13-15(18(28)25-20-22-9-6-10-23-20)11-16-17(24-13)27(21(30)26(2)19(16)29)12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3,(H,22,23,25,28)
InChIKey
UQYDHGUJOOQVBR-UHFFFAOYSA-N
Compound name
1-benzyl-3,7-dimethyl-4-oxo-N-pyrimidin-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1212 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12848 197.8
[M+Na]+ 441.11042 215.2
[M+NH4]+ 436.15502 203.2
[M+K]+ 457.08436 205.3
[M-H]- 417.11392 202.5
[M+Na-2H]- 439.09587 207.0
[M]+ 418.12065 202.2
[M]- 418.12175 202.2
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.