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]+ 350.116896 180.2
[M+Na]+ 372.098838 187.6
[M-H]- 348.102344 184.0
[M+NH4]+ 367.143443 192.2
[M+K]+ 388.072778 183.6
[M+H-H2O]+ 332.106880 172.4
[M+HCOO]- 394.107821 194.8
[M+CH3COO]- 408.123471 212.2
[M+Na-2H]- 370.084286 176.5
[M]+ 349.10907142 184.8
[M]- 349.11016858 184.8
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.