CID 392028

Nsc691827

Structural Information

Molecular Formula
C16H15N3O4
SMILES
CC1=NNC(=O)C1C(CC(=O)C2=CNC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C16H15N3O4/c1-8-14(15(21)19-18-8)10(16(22)23)6-13(20)11-7-17-12-5-3-2-4-9(11)12/h2-5,7,10,14,17H,6H2,1H3,(H,19,21)(H,22,23)
InChIKey
BORNQLUXTUACCC-UHFFFAOYSA-N
Compound name
4-(1H-indol-3-yl)-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.10626 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11354 171.1
[M+Na]+ 336.09548 178.5
[M-H]- 312.09898 172.1
[M+NH4]+ 331.14008 183.8
[M+K]+ 352.06942 173.7
[M+H-H2O]+ 296.10352 163.6
[M+HCOO]- 358.10446 186.0
[M+CH3COO]- 372.12011 199.1
[M+Na-2H]- 334.08093 169.1
[M]+ 313.10571 170.4
[M]- 313.10681 170.4
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.