CID 832521

Nsc653936

Structural Information

Molecular Formula
C16H14N4OS
SMILES
CC1=NC2=CC=CC=C2C(=O)N1NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C16H14N4OS/c1-11-17-14-10-6-5-9-13(14)15(21)20(11)19-16(22)18-12-7-3-2-4-8-12/h2-10H,1H3,(H2,18,19,22)
InChIKey
MRNMXGASLXONTP-UHFFFAOYSA-N
Compound name
1-(2-methyl-4-oxoquinazolin-3-yl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.08884 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 168.6
[M+Na]+ 333.07806 177.6
[M-H]- 309.08156 174.0
[M+NH4]+ 328.12266 181.8
[M+K]+ 349.05200 170.8
[M+H-H2O]+ 293.08610 159.6
[M+HCOO]- 355.08704 186.0
[M+CH3COO]- 369.10269 179.4
[M+Na-2H]- 331.06351 174.5
[M]+ 310.08829 169.6
[M]- 310.08939 169.6
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.