CID 3000989

Nsc372563

Structural Information

Molecular Formula
C18H18BrN3O3S
SMILES
CN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=O)S3)CN4CCCCC4)/C1=O
InChI
InChI=1S/C18H18BrN3O3S/c1-20-13-6-5-11(19)9-12(13)14(16(20)23)15-17(24)22(18(25)26-15)10-21-7-3-2-4-8-21/h5-6,9H,2-4,7-8,10H2,1H3/b15-14-
InChIKey
KLZKJTIWEHMPNU-PFONDFGASA-N
Compound name
(5Z)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.02524 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.03252 189.9
[M+Na]+ 458.01446 201.8
[M-H]- 434.01796 199.6
[M+NH4]+ 453.05906 205.3
[M+K]+ 473.98840 189.2
[M+H-H2O]+ 418.02250 190.0
[M+HCOO]- 480.02344 198.6
[M+CH3COO]- 494.03909 201.3
[M+Na-2H]- 455.99991 184.8
[M]+ 435.02469 207.2
[M]- 435.02579 207.2
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.