CID 2139188

607385-03-5

Structural Information

Molecular Formula
C22H16N4O3S
SMILES
CCCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(=NC(=O)C(=N4)C5=CC=CC=C5)S3)/C1=O
InChI
InChI=1S/C22H16N4O3S/c1-2-12-25-15-11-7-6-10-14(15)16(20(25)28)18-21(29)26-22(30-18)23-19(27)17(24-26)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/b18-16-
InChIKey
PWMGASKXBNKEJJ-VLGSPTGOSA-N
Compound name
(2Z)-2-(2-oxo-1-propylindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.0943 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10158 201.2
[M+Na]+ 439.08352 215.5
[M-H]- 415.08702 210.2
[M+NH4]+ 434.12812 212.9
[M+K]+ 455.05746 207.1
[M+H-H2O]+ 399.09156 192.5
[M+HCOO]- 461.09250 216.4
[M+CH3COO]- 475.10815 211.8
[M+Na-2H]- 437.06897 199.2
[M]+ 416.09375 208.3
[M]- 416.09485 208.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.