CID 3001684

Nsc653938

Structural Information

Molecular Formula
C17H16N4O2S
SMILES
CC1=NC2=CC=CC=C2C(=O)N1NC(=S)NC3=CC(=CC=C3)OC
InChI
InChI=1S/C17H16N4O2S/c1-11-18-15-9-4-3-8-14(15)16(22)21(11)20-17(24)19-12-6-5-7-13(10-12)23-2/h3-10H,1-2H3,(H2,19,20,24)
InChIKey
DCTXTAYTEMQACC-UHFFFAOYSA-N
Compound name
1-(3-methoxyphenyl)-3-(2-methyl-4-oxoquinazolin-3-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.0994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10668 177.0
[M+Na]+ 363.08862 186.0
[M-H]- 339.09212 182.4
[M+NH4]+ 358.13322 189.0
[M+K]+ 379.06256 179.7
[M+H-H2O]+ 323.09666 167.7
[M+HCOO]- 385.09760 194.1
[M+CH3COO]- 399.11325 187.3
[M+Na-2H]- 361.07407 181.7
[M]+ 340.09885 180.0
[M]- 340.09995 180.0
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.