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 201.9
[M+Na]+ 441.11042 213.2
[M-H]- 417.11392 206.9
[M+NH4]+ 436.15502 206.6
[M+K]+ 457.08436 203.7
[M+H-H2O]+ 401.11846 190.1
[M+HCOO]- 463.11940 213.8
[M+CH3COO]- 477.13505 209.9
[M+Na-2H]- 439.09587 204.9
[M]+ 418.12065 205.5
[M]- 418.12175 205.5
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.