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]+ 314.113536 171.1
[M+Na]+ 336.095478 178.5
[M-H]- 312.098984 172.1
[M+NH4]+ 331.140083 183.8
[M+K]+ 352.069418 173.7
[M+H-H2O]+ 296.103520 163.6
[M+HCOO]- 358.104461 186.0
[M+CH3COO]- 372.120111 199.1
[M+Na-2H]- 334.080926 169.1
[M]+ 313.10571142 170.4
[M]- 313.10680858 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.