CID 6156856

618076-93-0

Structural Information

Molecular Formula
C18H17BrN2O4S2
SMILES
CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCC(=O)O)/C1=O
InChI
InChI=1S/C18H17BrN2O4S2/c1-2-3-7-20-12-5-4-10(19)9-11(12)14(16(20)24)15-17(25)21(18(26)27-15)8-6-13(22)23/h4-5,9H,2-3,6-8H2,1H3,(H,22,23)/b15-14-
InChIKey
XYSCCMLLLPMVHR-PFONDFGASA-N
Compound name
3-[(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.98132 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.98860 188.6
[M+Na]+ 490.97054 188.0
[M+NH4]+ 486.01514 190.4
[M+K]+ 506.94448 189.0
[M-H]- 466.97404 187.0
[M+Na-2H]- 488.95599 185.5
[M]+ 467.98077 187.3
[M]- 467.98187 187.3
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.