CID 5388398

Nsc635553

Structural Information

Molecular Formula
C21H17N5O4S
SMILES
CC1=CC=C(C=C1)NC(=O)CCC2=NN=C3N2C(=O)/C(=C/C4=CC(=CC=C4)[N+](=O)[O-])/S3
InChI
InChI=1S/C21H17N5O4S/c1-13-5-7-15(8-6-13)22-19(27)10-9-18-23-24-21-25(18)20(28)17(31-21)12-14-3-2-4-16(11-14)26(29)30/h2-8,11-12H,9-10H2,1H3,(H,22,27)/b17-12-
InChIKey
IPBJDLCUXJYWLD-ATVHPVEESA-N
Compound name
N-(4-methylphenyl)-3-[(6Z)-6-[(3-nitrophenyl)methylidene]-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

435.10013 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.10741 201.8
[M+Na]+ 458.08935 209.8
[M-H]- 434.09285 210.8
[M+NH4]+ 453.13395 211.1
[M+K]+ 474.06329 199.2
[M+H-H2O]+ 418.09739 196.9
[M+HCOO]- 480.09833 220.6
[M+CH3COO]- 494.11398 221.0
[M+Na-2H]- 456.07480 203.9
[M]+ 435.09958 205.3
[M]- 435.10068 205.3
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.