CID 1864797

573945-36-5

Structural Information

Molecular Formula
C24H21N7OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)C5=NC=CN=C5
InChI
InChI=1S/C24H21N7OS2/c1-3-31-22(19-13-25-10-11-26-19)29-30-24(31)33-14-21(32)27-17-7-5-16(6-8-17)23-28-18-9-4-15(2)12-20(18)34-23/h4-13H,3,14H2,1-2H3,(H,27,32)
InChIKey
BHWLXWLWPJRILH-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.1249 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.13218 209.4
[M+Na]+ 510.11412 221.9
[M-H]- 486.11762 217.8
[M+NH4]+ 505.15872 215.0
[M+K]+ 526.08806 212.3
[M+H-H2O]+ 470.12216 200.8
[M+HCOO]- 532.12310 219.4
[M+CH3COO]- 546.13875 217.7
[M+Na-2H]- 508.09957 207.9
[M]+ 487.12435 216.6
[M]- 487.12545 216.6
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.