CID 2139113

617697-05-9

Structural Information

Molecular Formula
C17H15BrN2O2S2
SMILES
CCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC=C)/C1=O
InChI
InChI=1S/C17H15BrN2O2S2/c1-3-7-19-12-6-5-10(18)9-11(12)13(15(19)21)14-16(22)20(8-4-2)17(23)24-14/h4-6,9H,2-3,7-8H2,1H3/b14-13-
InChIKey
ZCNKERIXCHUHKI-YPKPFQOOSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.97583 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.98311 177.3
[M+Na]+ 444.96505 192.6
[M-H]- 420.96855 185.9
[M+NH4]+ 440.00965 195.8
[M+K]+ 460.93899 177.6
[M+H-H2O]+ 404.97309 179.5
[M+HCOO]- 466.97403 185.4
[M+CH3COO]- 480.98968 218.4
[M+Na-2H]- 442.95050 173.3
[M]+ 421.97528 199.1
[M]- 421.97638 199.1
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.