CID 3003974

Nsc372566

Structural Information

Molecular Formula
C20H16BrN3O3S
SMILES
CC1=CC=CC=C1NCN2C(=O)/C(=C\3/C4=C(C=CC(=C4)Br)N(C3=O)C)/SC2=O
InChI
InChI=1S/C20H16BrN3O3S/c1-11-5-3-4-6-14(11)22-10-24-19(26)17(28-20(24)27)16-13-9-12(21)7-8-15(13)23(2)18(16)25/h3-9,22H,10H2,1-2H3/b17-16+
InChIKey
FIIILWQSLZFDHT-WUKNDPDISA-N
Compound name
(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.00958 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.01686 194.1
[M+Na]+ 479.99880 207.5
[M-H]- 456.00230 206.0
[M+NH4]+ 475.04340 209.9
[M+K]+ 495.97274 193.8
[M+H-H2O]+ 440.00684 193.8
[M+HCOO]- 502.00778 208.0
[M+CH3COO]- 516.02343 206.5
[M+Na-2H]- 477.98425 191.2
[M]+ 457.00903 215.0
[M]- 457.01013 215.0
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.