CID 3066089

109493-32-5

Structural Information

Molecular Formula
C21H22N4O2S
SMILES
CC1=C(C=C2C(=N1)N(C(=S)N(C2=O)C)CC3=CC=CC=C3)C(=O)N4CCCC4
InChI
InChI=1S/C21H22N4O2S/c1-14-16(20(27)24-10-6-7-11-24)12-17-18(22-14)25(21(28)23(2)19(17)26)13-15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3
InChIKey
AQPOACVLYRWBOW-UHFFFAOYSA-N
Compound name
1-benzyl-3,7-dimethyl-6-(pyrrolidine-1-carbonyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.14636 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.15364 196.0
[M+Na]+ 417.13558 206.4
[M-H]- 393.13908 202.2
[M+NH4]+ 412.18018 205.6
[M+K]+ 433.10952 198.6
[M+H-H2O]+ 377.14362 186.1
[M+HCOO]- 439.14456 206.8
[M+CH3COO]- 453.16021 205.0
[M+Na-2H]- 415.12103 192.8
[M]+ 394.14581 198.5
[M]- 394.14691 198.5
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.