CID 3000990

Nsc372564

Structural Information

Molecular Formula
C17H16BrN3O4S
SMILES
CN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=O)S3)CN4CCOCC4)/C1=O
InChI
InChI=1S/C17H16BrN3O4S/c1-19-12-3-2-10(18)8-11(12)13(15(19)22)14-16(23)21(17(24)26-14)9-20-4-6-25-7-5-20/h2-3,8H,4-7,9H2,1H3/b14-13-
InChIKey
NGRJQWUJGSOENH-YPKPFQOOSA-N
Compound name
(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.0045 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.01178 188.2
[M+Na]+ 459.99372 200.4
[M-H]- 435.99722 198.6
[M+NH4]+ 455.03832 202.2
[M+K]+ 475.96766 189.4
[M+H-H2O]+ 420.00176 188.8
[M+HCOO]- 482.00270 196.6
[M+CH3COO]- 496.01835 199.9
[M+Na-2H]- 457.97917 184.1
[M]+ 437.00395 206.9
[M]- 437.00505 206.9
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.