CID 3005876

Nsc691524

Structural Information

Molecular Formula
C20H21N5O2S2
SMILES
CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NNC(=S)NC3=CC=C(C=C3)C
InChI
InChI=1S/C20H21N5O2S2/c1-3-25-18(27)15-6-4-5-7-16(15)22-20(25)29-12-17(26)23-24-19(28)21-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,23,26)(H2,21,24,28)
InChIKey
HNOUEDWYNOHFER-UHFFFAOYSA-N
Compound name
1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.11368 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.12096 194.8
[M+Na]+ 450.10290 201.2
[M-H]- 426.10640 198.7
[M+NH4]+ 445.14750 202.9
[M+K]+ 466.07684 192.9
[M+H-H2O]+ 410.11094 185.6
[M+HCOO]- 472.11188 205.4
[M+CH3COO]- 486.12753 231.3
[M+Na-2H]- 448.08835 197.7
[M]+ 427.11313 197.4
[M]- 427.11423 197.4
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.