CID 5930213

617697-72-0

Structural Information

Molecular Formula
C17H17BrN2O2S2
SMILES
CCC(C)N1C(=O)/C(=C/2\C3=C(C=CC(=C3)Br)N(C2=O)CC)/SC1=S
InChI
InChI=1S/C17H17BrN2O2S2/c1-4-9(3)20-16(22)14(24-17(20)23)13-11-8-10(18)6-7-12(11)19(5-2)15(13)21/h6-9H,4-5H2,1-3H3/b14-13-
InChIKey
LWLCPRBMYDXTQZ-YPKPFQOOSA-N
Compound name
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.9915 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.99878 178.0
[M+Na]+ 446.98072 192.6
[M-H]- 422.98422 186.6
[M+NH4]+ 442.02532 196.4
[M+K]+ 462.95466 178.6
[M+H-H2O]+ 406.98876 180.2
[M+HCOO]- 468.98970 184.9
[M+CH3COO]- 483.00535 219.8
[M+Na-2H]- 444.96617 173.2
[M]+ 423.99095 200.0
[M]- 423.99205 200.0
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.