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 186.8
[M+Na]+ 490.97054 199.6
[M-H]- 466.97404 193.6
[M+NH4]+ 486.01514 202.3
[M+K]+ 506.94448 185.3
[M+H-H2O]+ 450.97858 188.9
[M+HCOO]- 512.97952 192.3
[M+CH3COO]- 526.99517 223.7
[M+Na-2H]- 488.95599 182.1
[M]+ 467.98077 209.1
[M]- 467.98187 209.1
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.