CID 3067328

81265-59-0

Structural Information

Molecular Formula
C17H14N2O3
SMILES
C1=CC2=CN(N=C2C=C1)C3=CC=C(C=C3)C(=O)CCC(=O)O
InChI
InChI=1S/C17H14N2O3/c20-16(9-10-17(21)22)12-5-7-14(8-6-12)19-11-13-3-1-2-4-15(13)18-19/h1-8,11H,9-10H2,(H,21,22)
InChIKey
QFQYOGZRSSOJCN-UHFFFAOYSA-N
Compound name
4-(4-indazol-2-ylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.10043 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.107706 166.5
[M+Na]+ 317.089648 175.1
[M-H]- 293.093154 170.8
[M+NH4]+ 312.134253 180.8
[M+K]+ 333.063588 170.2
[M+H-H2O]+ 277.097690 157.8
[M+HCOO]- 339.098631 186.6
[M+CH3COO]- 353.114281 199.7
[M+Na-2H]- 315.075096 170.2
[M]+ 294.09988142 169.1
[M]- 294.10097858 169.1
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

patents stripe