CID 5387697

Nsc625828

Structural Information

Molecular Formula
C23H20N4O2S
SMILES
CC1=CC=C(C=C1)NC(=O)CCC2=NN=C3N2C(=O)/C(=C/C=C/C4=CC=CC=C4)/S3
InChI
InChI=1S/C23H20N4O2S/c1-16-10-12-18(13-11-16)24-21(28)15-14-20-25-26-23-27(20)22(29)19(30-23)9-5-8-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,24,28)/b8-5+,19-9-
InChIKey
XYXMMVZHRHNZGQ-VNVABUEJSA-N
Compound name
N-(4-methylphenyl)-3-[(6Z)-5-oxo-6-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1307 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13798 201.7
[M+Na]+ 439.11992 212.0
[M-H]- 415.12342 210.2
[M+NH4]+ 434.16452 213.3
[M+K]+ 455.09386 203.7
[M+H-H2O]+ 399.12796 192.6
[M+HCOO]- 461.12890 219.7
[M+CH3COO]- 475.14455 211.5
[M+Na-2H]- 437.10537 199.9
[M]+ 416.13015 207.4
[M]- 416.13125 207.4
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.