CID 1640588

190653-59-9

Structural Information

Molecular Formula
C21H16BrN3O2S2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)/C(=C\C4=CC=C(C=C4)Br)/SC3=S
InChI
InChI=1S/C21H16BrN3O2S2/c1-13-18(20(27)25(23(13)2)16-6-4-3-5-7-16)24-19(26)17(29-21(24)28)12-14-8-10-15(22)11-9-14/h3-12H,1-2H3/b17-12+
InChIKey
AANHEBGVSCOHTO-SFQUDFHCSA-N
Compound name
(5E)-5-[(4-bromophenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.98672 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.99400 190.4
[M+Na]+ 507.97594 206.7
[M-H]- 483.97944 203.9
[M+NH4]+ 503.02054 204.3
[M+K]+ 523.94988 191.5
[M+H-H2O]+ 467.98398 191.2
[M+HCOO]- 529.98492 200.6
[M+CH3COO]- 544.00057 203.4
[M+Na-2H]- 505.96139 185.7
[M]+ 484.98617 212.7
[M]- 484.98727 212.7
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.