CID 1894658

328285-76-3

Structural Information

Molecular Formula
C18H14N6O2S3
SMILES
C1=CC=NC(=C1)NC(=O)CSC2=C(C(=NS2)SCC(=O)NC3=CC=CC=N3)C#N
InChI
InChI=1S/C18H14N6O2S3/c19-9-12-17(27-10-15(25)22-13-5-1-3-7-20-13)24-29-18(12)28-11-16(26)23-14-6-2-4-8-21-14/h1-8H,10-11H2,(H,20,22,25)(H,21,23,26)
InChIKey
JFZHRHYYAPVODP-UHFFFAOYSA-N
Compound name
2-[[4-cyano-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-pyridin-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

442.03403 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.04131 204.5
[M+Na]+ 465.02325 213.3
[M-H]- 441.02675 208.0
[M+NH4]+ 460.06785 210.6
[M+K]+ 480.99719 205.4
[M+H-H2O]+ 425.03129 189.7
[M+HCOO]- 487.03223 207.6
[M+CH3COO]- 501.04788 209.7
[M+Na-2H]- 463.00870 204.0
[M]+ 442.03348 201.1
[M]- 442.03458 201.1
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.