CID 9574877

1-(morpholinomethyl)-3[3'-(4''-pyridyl)-5'-mercapto-1',2',4'-triazol-2'-yl]iminoisatin

Structural Information

Molecular Formula
C20H19N7O2S
SMILES
C1COCCN1CN2C3=CC=CC=C3/C(=N/N4C(=NNC4=S)C5=CC=NC=C5)/C2=O
InChI
InChI=1S/C20H19N7O2S/c28-19-17(24-27-18(22-23-20(27)30)14-5-7-21-8-6-14)15-3-1-2-4-16(15)26(19)13-25-9-11-29-12-10-25/h1-8H,9-13H2,(H,23,30)/b24-17-
InChIKey
NSMHRFQPYVQFAL-ULJHMMPZSA-N
Compound name
(3Z)-1-(morpholin-4-ylmethyl)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.13208 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.13936 198.6
[M+Na]+ 444.12130 207.9
[M-H]- 420.12480 206.1
[M+NH4]+ 439.16590 204.0
[M+K]+ 460.09524 200.8
[M+H-H2O]+ 404.12934 188.0
[M+HCOO]- 466.13028 208.1
[M+CH3COO]- 480.14593 206.3
[M+Na-2H]- 442.10675 195.3
[M]+ 421.13153 197.7
[M]- 421.13263 197.7
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.