CID 3000817

Nsc691522

Structural Information

Molecular Formula
C19H18ClN5O2S2
SMILES
CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NNC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H18ClN5O2S2/c1-2-25-17(27)14-5-3-4-6-15(14)22-19(25)29-11-16(26)23-24-18(28)21-13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3,(H,23,26)(H2,21,24,28)
InChIKey
FJTKGKVACRFTEB-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.05905 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.06633 195.3
[M+Na]+ 470.04827 202.6
[M-H]- 446.05177 199.5
[M+NH4]+ 465.09287 203.7
[M+K]+ 486.02221 193.7
[M+H-H2O]+ 430.05631 187.4
[M+HCOO]- 492.05725 201.9
[M+CH3COO]- 506.07290 231.8
[M+Na-2H]- 468.03372 198.5
[M]+ 447.05850 199.8
[M]- 447.05960 199.8
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.