CID 1580976

190653-63-5

Structural Information

Molecular Formula
C22H16N4O3S2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=C(SC3=S)C4=C5C=CC=CC5=NC4=O)O
InChI
InChI=1S/C22H16N4O3S2/c1-12-17(20(28)26(24(12)2)13-8-4-3-5-9-13)25-21(29)18(31-22(25)30)16-14-10-6-7-11-15(14)23-19(16)27/h3-11,29H,1-2H3
InChIKey
SBRLCGSGWYXORV-UHFFFAOYSA-N
Compound name
3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

448.06638 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.07366 206.5
[M+Na]+ 471.05560 224.2
[M-H]- 447.05910 219.1
[M+NH4]+ 466.10020 218.8
[M+K]+ 487.02954 215.7
[M+H-H2O]+ 431.06364 201.7
[M+HCOO]- 493.06458 221.0
[M+CH3COO]- 507.08023 218.4
[M+Na-2H]- 469.04105 200.2
[M]+ 448.06583 217.6
[M]- 448.06693 217.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.