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 180.2
[M+Na]+ 372.09884 187.6
[M-H]- 348.10234 184.0
[M+NH4]+ 367.14344 192.2
[M+K]+ 388.07278 183.6
[M+H-H2O]+ 332.10688 172.4
[M+HCOO]- 394.10782 194.8
[M+CH3COO]- 408.12347 212.2
[M+Na-2H]- 370.08429 176.5
[M]+ 349.10907 184.8
[M]- 349.11017 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.