CID 5932158

617696-64-7

Structural Information

Molecular Formula
C19H19BrN2O3S2
SMILES
CCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC4CCCO4)/C1=O
InChI
InChI=1S/C19H19BrN2O3S2/c1-2-7-21-14-6-5-11(20)9-13(14)15(17(21)23)16-18(24)22(19(26)27-16)10-12-4-3-8-25-12/h5-6,9,12H,2-4,7-8,10H2,1H3/b16-15-
InChIKey
GMYDMYWPZJBITD-NXVVXOECSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.00204 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.00932 192.9
[M+Na]+ 488.99126 206.9
[M-H]- 464.99476 205.2
[M+NH4]+ 484.03586 210.2
[M+K]+ 504.96520 195.1
[M+H-H2O]+ 448.99930 196.8
[M+HCOO]- 511.00024 200.1
[M+CH3COO]- 525.01589 205.4
[M+Na-2H]- 486.97671 186.5
[M]+ 466.00149 214.2
[M]- 466.00259 214.2
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.