CID 3001683

Nsc653940

Structural Information

Molecular Formula
C16H20N4OS
SMILES
CC1=NC2=CC=CC=C2C(=O)N1NC(=S)NC3CCCCC3
InChI
InChI=1S/C16H20N4OS/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/h5-6,9-10,12H,2-4,7-8H2,1H3,(H2,18,19,22)
InChIKey
KZWGWOXLLKNQGQ-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-(2-methyl-4-oxoquinazolin-3-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.13577 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14305 170.8
[M+Na]+ 339.12499 176.5
[M-H]- 315.12849 174.8
[M+NH4]+ 334.16959 183.4
[M+K]+ 355.09893 170.5
[M+H-H2O]+ 299.13303 161.7
[M+HCOO]- 361.13397 183.9
[M+CH3COO]- 375.14962 179.9
[M+Na-2H]- 337.11044 173.8
[M]+ 316.13522 167.5
[M]- 316.13632 167.5
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.