CID 3825078

757192-84-0

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)SCC(=O)O
InChI
InChI=1S/C16H19N3O4S/c1-10-14(17-15(22)11(2)24-9-13(20)21)16(23)19(18(10)3)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3,(H,17,22)(H,20,21)
InChIKey
ZEKLCZAVTAXCOJ-UHFFFAOYSA-N
Compound name
2-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.10962 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11690 181.5
[M+Na]+ 372.09884 190.6
[M+NH4]+ 367.14344 185.7
[M+K]+ 388.07278 187.1
[M-H]- 348.10234 181.6
[M+Na-2H]- 370.08429 184.3
[M]+ 349.10907 182.8
[M]- 349.11017 182.8
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.