CID 2139123

617698-12-1

Structural Information

Molecular Formula
C19H21BrN2O3S2
SMILES
CCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCCOCC)/C1=O
InChI
InChI=1S/C19H21BrN2O3S2/c1-3-8-21-14-7-6-12(20)11-13(14)15(17(21)23)16-18(24)22(19(26)27-16)9-5-10-25-4-2/h6-7,11H,3-5,8-10H2,1-2H3/b16-15-
InChIKey
OLKUGDSVQKOFQO-NXVVXOECSA-N
Compound name
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.0177 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.02498 188.7
[M+Na]+ 491.00692 202.4
[M-H]- 467.01042 196.8
[M+NH4]+ 486.05152 205.4
[M+K]+ 506.98086 188.1
[M+H-H2O]+ 451.01496 190.4
[M+HCOO]- 513.01590 196.2
[M+CH3COO]- 527.03155 226.3
[M+Na-2H]- 488.99237 184.3
[M]+ 468.01715 213.0
[M]- 468.01825 213.0
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.