CID 9572029

Nsc691527

Structural Information

Molecular Formula
C18H19N5O3S2
SMILES
CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)N/N=C\3/N(C(=O)CS3)CC=C
InChI
InChI=1S/C18H19N5O3S2/c1-3-9-23-15(25)11-28-18(23)21-20-14(24)10-27-17-19-13-8-6-5-7-12(13)16(26)22(17)4-2/h3,5-8H,1,4,9-11H2,2H3,(H,20,24)/b21-18-
InChIKey
DLXWUDSTKSLEEV-UZYVYHOESA-N
Compound name
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.09293 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.10021 195.0
[M+Na]+ 440.08215 203.3
[M-H]- 416.08565 199.5
[M+NH4]+ 435.12675 205.3
[M+K]+ 456.05609 195.9
[M+H-H2O]+ 400.09019 186.9
[M+HCOO]- 462.09113 205.4
[M+CH3COO]- 476.10678 228.1
[M+Na-2H]- 438.06760 193.8
[M]+ 417.09238 199.5
[M]- 417.09348 199.5
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.