CID 3038444

Brn 0865061

Structural Information

Molecular Formula
C19H17Cl2N5O2S
SMILES
CC1=CC(=CC=C1)NC(=S)NNC(=O)CN2C(=NC3=C(C=CC(=C3C2=O)Cl)Cl)C
InChI
InChI=1S/C19H17Cl2N5O2S/c1-10-4-3-5-12(8-10)23-19(29)25-24-15(27)9-26-11(2)22-17-14(21)7-6-13(20)16(17)18(26)28/h3-8H,9H2,1-2H3,(H,24,27)(H2,23,25,29)
InChIKey
HREWMCCZZLYZRO-UHFFFAOYSA-N
Compound name
1-[[2-(5,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.048 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.05528 200.1
[M+Na]+ 472.03722 209.5
[M-H]- 448.04072 205.1
[M+NH4]+ 467.08182 209.3
[M+K]+ 488.01116 201.5
[M+H-H2O]+ 432.04526 192.6
[M+HCOO]- 494.04620 207.1
[M+CH3COO]- 508.06185 234.4
[M+Na-2H]- 470.02267 201.2
[M]+ 449.04745 206.1
[M]- 449.04855 206.1
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.