CID 5493620

1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1h-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-thiourea

Structural Information

Molecular Formula
C21H13BrN6O2S
SMILES
C1=CC=C(C=C1)NC(=S)NC2=NC3=C(C(=C2C#N)C4=CC=C(C=C4)Br)C(=O)NC(=O)N3
InChI
InChI=1S/C21H13BrN6O2S/c22-12-8-6-11(7-9-12)15-14(10-23)17(25-18-16(15)19(29)28-20(30)26-18)27-21(31)24-13-4-2-1-3-5-13/h1-9H,(H4,24,25,26,27,28,29,30,31)
InChIKey
MOTVSESGCYAFHP-UHFFFAOYSA-N
Compound name
1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.0004 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.00768 201.0
[M+Na]+ 514.98962 213.5
[M-H]- 490.99312 204.2
[M+NH4]+ 510.03422 206.5
[M+K]+ 530.96356 196.2
[M+H-H2O]+ 474.99766 190.7
[M+HCOO]- 536.99860 210.4
[M+CH3COO]- 551.01425 207.8
[M+Na-2H]- 512.97507 204.4
[M]+ 491.99985 210.6
[M]- 492.00095 210.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.