CID 3066087

109493-24-5

Structural Information

Molecular Formula
C20H20N4O2S
SMILES
CC1=C(C=C2C(=N1)N(C(=S)N(C2=O)C)CC3=CC=CC=C3)C(=O)NCC=C
InChI
InChI=1S/C20H20N4O2S/c1-4-10-21-18(25)15-11-16-17(22-13(15)2)24(20(27)23(3)19(16)26)12-14-8-6-5-7-9-14/h4-9,11H,1,10,12H2,2-3H3,(H,21,25)
InChIKey
VHCRRXXNWWLRBL-UHFFFAOYSA-N
Compound name
1-benzyl-3,7-dimethyl-4-oxo-N-prop-2-enyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1307 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13798 191.1
[M+Na]+ 403.11992 201.8
[M-H]- 379.12342 195.4
[M+NH4]+ 398.16452 200.8
[M+K]+ 419.09386 193.4
[M+H-H2O]+ 363.12796 181.3
[M+HCOO]- 425.12890 205.1
[M+CH3COO]- 439.14455 222.9
[M+Na-2H]- 401.10537 192.0
[M]+ 380.13015 195.6
[M]- 380.13125 195.6
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.