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]+ 304.129196 168.1
[M+Na]+ 326.111138 176.3
[M-H]- 302.114644 172.0
[M+NH4]+ 321.155743 181.4
[M+K]+ 342.085078 172.9
[M+H-H2O]+ 286.119180 159.8
[M+HCOO]- 348.120121 189.2
[M+CH3COO]- 362.135771 204.7
[M+Na-2H]- 324.096586 168.2
[M]+ 303.12137142 170.6
[M]- 303.12246858 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.