CID 5892231

617697-85-5

Structural Information

Molecular Formula
C16H13BrN2O2S2
SMILES
CCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CC=C)/C1=O
InChI
InChI=1S/C16H13BrN2O2S2/c1-3-7-19-15(21)13(23-16(19)22)12-10-8-9(17)5-6-11(10)18(4-2)14(12)20/h3,5-6,8H,1,4,7H2,2H3/b13-12-
InChIKey
NQJJBMGAQOTDQE-SEYXRHQNSA-N
Compound name
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.96017 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.96745 173.2
[M+Na]+ 430.94939 189.0
[M-H]- 406.95289 182.0
[M+NH4]+ 425.99399 192.3
[M+K]+ 446.92333 174.1
[M+H-H2O]+ 390.95743 175.6
[M+HCOO]- 452.95837 181.7
[M+CH3COO]- 466.97402 215.7
[M+Na-2H]- 428.93484 169.7
[M]+ 407.95962 194.8
[M]- 407.96072 194.8
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.