CID 16427172

307953-08-8

Structural Information

Molecular Formula
C24H22BrN3OS2
SMILES
CCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)Br)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C24H22BrN3OS2/c1-2-3-7-14-27-23(29)21(31-24(27)30)15-18-16-28(20-8-5-4-6-9-20)26-22(18)17-10-12-19(25)13-11-17/h4-6,8-13,15-16H,2-3,7,14H2,1H3/b21-15-
InChIKey
PVKYMGWWMVQQFZ-QNGOZBTKSA-N
Compound name
(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.03876 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.04604 199.0
[M+Na]+ 534.02798 212.9
[M-H]- 510.03148 211.4
[M+NH4]+ 529.07258 211.7
[M+K]+ 550.00192 197.2
[M+H-H2O]+ 494.03602 199.0
[M+HCOO]- 556.03696 208.2
[M+CH3COO]- 570.05261 210.5
[M+Na-2H]- 532.01343 194.0
[M]+ 511.03821 220.8
[M]- 511.03931 220.8
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.