CID 5867177

617698-22-3

Structural Information

Molecular Formula
C18H17BrN2O3S2
SMILES
CCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4CCCO4)/C1=O
InChI
InChI=1S/C18H17BrN2O3S2/c1-2-20-13-6-5-10(19)8-12(13)14(16(20)22)15-17(23)21(18(25)26-15)9-11-4-3-7-24-11/h5-6,8,11H,2-4,7,9H2,1H3/b15-14-
InChIKey
AAPCTTHFXHZRDU-PFONDFGASA-N
Compound name
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.9864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.99368 188.9
[M+Na]+ 474.97562 203.3
[M-H]- 450.97912 201.4
[M+NH4]+ 470.02022 206.8
[M+K]+ 490.94956 191.8
[M+H-H2O]+ 434.98366 192.9
[M+HCOO]- 496.98460 196.4
[M+CH3COO]- 511.00025 201.8
[M+Na-2H]- 472.96107 182.9
[M]+ 451.98585 210.0
[M]- 451.98695 210.0
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.