CID 6294403

618077-67-1

Structural Information

Molecular Formula

C₂₂H₁₉BrN₂O₂S₂

SMILES

CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4=CC=CC=C4)/C1=O

InChI

InChI=1S/C22H19BrN2O2S2/c1-2-3-11-24-17-10-9-15(23)12-16(17)18(20(24)26)19-21(27)25(22(28)29-19)13-14-7-5-4-6-8-14/h4-10,12H,2-3,11,13H2,1H3/b19-18-

InChIKey

VVWHRNLKZCXGTD-HNENSFHCSA-N

Compound name

(5Z)-3-benzyl-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 486.00714 Da
Monoisotopic Mass: 5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	487.014416	195.2
[M+Na]+	508.996358	209.3
[M-H]-	484.999864	206.4
[M+NH4]+	504.040963	211.0
[M+K]+	524.970298	194.3
[M+H-H2O]+	469.004400	196.6
[M+HCOO]-	531.005341	203.3
[M+CH3COO]-	545.020991	207.1
[M+Na-2H]-	506.981806	190.8
[M]+	486.00659142	217.0
[M]-	486.00768858	217.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.