CID 5387701

Nsc625832

Structural Information

Molecular Formula
C27H24N4O2S
SMILES
CCC1=CC=CC(=C1NC(=O)CCC2=NN=C3N2C(=O)/C(=C/C4=CC=CC5=CC=CC=C54)/S3)C
InChI
InChI=1S/C27H24N4O2S/c1-3-18-10-6-8-17(2)25(18)28-24(32)15-14-23-29-30-27-31(23)26(33)22(34-27)16-20-12-7-11-19-9-4-5-13-21(19)20/h4-13,16H,3,14-15H2,1-2H3,(H,28,32)/b22-16-
InChIKey
FLLKVUGVRCMUGX-JWGURIENSA-N
Compound name
N-(2-ethyl-6-methylphenyl)-3-[(6Z)-6-(naphthalen-1-ylmethylidene)-5-oxo-[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

468.162 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.16928 216.3
[M+Na]+ 491.15122 228.1
[M-H]- 467.15472 226.3
[M+NH4]+ 486.19582 227.0
[M+K]+ 507.12516 219.2
[M+H-H2O]+ 451.15926 207.2
[M+HCOO]- 513.16020 233.6
[M+CH3COO]- 527.17585 225.8
[M+Na-2H]- 489.13667 214.9
[M]+ 468.16145 225.0
[M]- 468.16255 225.0
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.