CID 9574880

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

Structural Information

Molecular Formula
C18H16BrN7OS
SMILES
CN(C)CN1C2=C(C=C(C=C2)Br)/C(=N/N3C(=NNC3=S)C4=CC=NC=C4)/C1=O
InChI
InChI=1S/C18H16BrN7OS/c1-24(2)10-25-14-4-3-12(19)9-13(14)15(17(25)27)23-26-16(21-22-18(26)28)11-5-7-20-8-6-11/h3-9H,10H2,1-2H3,(H,22,28)/b23-15-
InChIKey
MRSVKURTOVPJDM-HAHDFKILSA-N
Compound name
(3Z)-5-bromo-1-[(dimethylamino)methyl]-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

457.03204 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.03932 187.3
[M+Na]+ 480.02126 201.5
[M-H]- 456.02476 197.6
[M+NH4]+ 475.06586 199.6
[M+K]+ 495.99520 187.7
[M+H-H2O]+ 440.02930 185.1
[M+HCOO]- 502.03024 202.1
[M+CH3COO]- 516.04589 199.5
[M+Na-2H]- 478.00671 188.3
[M]+ 457.03149 209.4
[M]- 457.03259 209.4
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.