CID 3347042

618075-23-3

Structural Information

Molecular Formula
C27H20BrN3O3S2
SMILES
CC1=CC=C(C=C1)CN2C(=O)C(=C3C4=CC=CC=C4N(C3=O)CC(=O)NC5=CC(=CC=C5)Br)SC2=S
InChI
InChI=1S/C27H20BrN3O3S2/c1-16-9-11-17(12-10-16)14-31-26(34)24(36-27(31)35)23-20-7-2-3-8-21(20)30(25(23)33)15-22(32)29-19-6-4-5-18(28)13-19/h2-13H,14-15H2,1H3,(H,29,32)
InChIKey
JZRXWLAUFYQIBB-UHFFFAOYSA-N
Compound name
N-(3-bromophenyl)-2-[3-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.01294 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.02022 216.0
[M+Na]+ 600.00216 227.9
[M-H]- 576.00566 229.7
[M+NH4]+ 595.04676 227.1
[M+K]+ 615.97610 213.0
[M+H-H2O]+ 560.01020 216.4
[M+HCOO]- 622.01114 223.9
[M+CH3COO]- 636.02679 225.9
[M+Na-2H]- 597.98761 211.8
[M]+ 577.01239 236.7
[M]- 577.01349 236.7
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.