CID 216876

37833-24-2

Structural Information

Molecular Formula
C15H17N3O4
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CCC(=O)O
InChI
InChI=1S/C15H17N3O4/c1-10-14(16-12(19)8-9-13(20)21)15(22)18(17(10)2)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,19)(H,20,21)
InChIKey
STFOYVGOXBPLTJ-UHFFFAOYSA-N
Compound name
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.12192 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.12920 168.1
[M+Na]+ 326.11114 176.3
[M-H]- 302.11464 172.0
[M+NH4]+ 321.15574 181.4
[M+K]+ 342.08508 172.9
[M+H-H2O]+ 286.11918 159.8
[M+HCOO]- 348.12012 189.2
[M+CH3COO]- 362.13577 204.7
[M+Na-2H]- 324.09659 168.2
[M]+ 303.12137 170.6
[M]- 303.12247 170.6
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.