CID 135515163

(3z)-5-bromo-3-[[3-(4-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]imino]indolin-2-one

Structural Information

Molecular Formula
C15H9BrN6OS
SMILES
C1=CC2=C(C=C1Br)/C(=N/N3C(=NNC3=S)C4=CC=NC=C4)/C(=O)N2
InChI
InChI=1S/C15H9BrN6OS/c16-9-1-2-11-10(7-9)12(14(23)18-11)21-22-13(19-20-15(22)24)8-3-5-17-6-4-8/h1-7H,(H,20,24)(H,18,21,23)
InChIKey
WLZMDIXKNSHKNG-UHFFFAOYSA-N
Compound name
(3Z)-5-bromo-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.97418 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.98146 172.3
[M+Na]+ 422.96340 187.7
[M-H]- 398.96690 180.3
[M+NH4]+ 418.00800 185.9
[M+K]+ 438.93734 172.8
[M+H-H2O]+ 382.97144 171.5
[M+HCOO]- 444.97238 185.6
[M+CH3COO]- 458.98803 184.9
[M+Na-2H]- 420.94885 174.4
[M]+ 399.97363 191.2
[M]- 399.97473 191.2
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.