CID 1036939

Ethyl 5-{[(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino}-1-phenyl-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C21H18N4O4S
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)NC(=O)CSC3=NC4=CC=CC=C4O3
InChI
InChI=1S/C21H18N4O4S/c1-2-28-20(27)15-12-22-25(14-8-4-3-5-9-14)19(15)24-18(26)13-30-21-23-16-10-6-7-11-17(16)29-21/h3-12H,2,13H2,1H3,(H,24,26)
InChIKey
HGCIJWLRHXBCGU-UHFFFAOYSA-N
Compound name
ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

422.1049 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.112176 197.9
[M+Na]+ 445.094118 206.9
[M-H]- 421.097624 207.1
[M+NH4]+ 440.138723 207.4
[M+K]+ 461.068058 203.2
[M+H-H2O]+ 405.102160 189.3
[M+HCOO]- 467.103101 214.9
[M+CH3COO]- 481.118751 207.9
[M+Na-2H]- 443.079566 197.8
[M]+ 422.10435142 206.6
[M]- 422.10544858 206.6
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.