CID 6247964

617698-20-1

Structural Information

Molecular Formula
C17H17BrN2O3S2
SMILES
CCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCCOC)/C1=O
InChI
InChI=1S/C17H17BrN2O3S2/c1-3-19-12-6-5-10(18)9-11(12)13(15(19)21)14-16(22)20(17(24)25-14)7-4-8-23-2/h5-6,9H,3-4,7-8H2,1-2H3/b14-13-
InChIKey
RELNVLGZFYSTPC-YPKPFQOOSA-N
Compound name
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.9864 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.99368 180.7
[M+Na]+ 462.97562 195.3
[M-H]- 438.97912 189.1
[M+NH4]+ 458.02022 198.4
[M+K]+ 478.94956 181.3
[M+H-H2O]+ 422.98366 182.7
[M+HCOO]- 484.98460 188.8
[M+CH3COO]- 499.00025 221.0
[M+Na-2H]- 460.96107 177.1
[M]+ 439.98585 204.4
[M]- 439.98695 204.4
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.