CID 1729273

3-butyl-5-(3-methyl-3h-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one

Structural Information

Molecular Formula
C15H16N2OS3
SMILES
CCCCN1C(=O)/C(=C/2\N(C3=CC=CC=C3S2)C)/SC1=S
InChI
InChI=1S/C15H16N2OS3/c1-3-4-9-17-13(18)12(21-15(17)19)14-16(2)10-7-5-6-8-11(10)20-14/h5-8H,3-4,9H2,1-2H3/b14-12-
InChIKey
JNZCDFCSQIEFEE-OWBHPGMISA-N
Compound name
(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.04248 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04976 175.5
[M+Na]+ 359.03170 186.8
[M-H]- 335.03520 180.3
[M+NH4]+ 354.07630 193.1
[M+K]+ 375.00564 179.2
[M+H-H2O]+ 319.03974 171.5
[M+HCOO]- 381.04068 179.5
[M+CH3COO]- 395.05633 185.8
[M+Na-2H]- 357.01715 169.5
[M]+ 336.04193 177.6
[M]- 336.04303 177.6
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.