CID 3067330

81265-63-6

Structural Information

Molecular Formula
C16H13ClN2O2
SMILES
CC(C1=CC=C(C=C1)N2C=C3C=CC(=CC3=N2)Cl)C(=O)O
InChI
InChI=1S/C16H13ClN2O2/c1-10(16(20)21)11-3-6-14(7-4-11)19-9-12-2-5-13(17)8-15(12)18-19/h2-10H,1H3,(H,20,21)
InChIKey
VVZGTEDAMMASIU-UHFFFAOYSA-N
Compound name
2-[4-(6-chloroindazol-2-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.06656 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.073836 165.9
[M+Na]+ 323.055778 176.6
[M-H]- 299.059284 170.5
[M+NH4]+ 318.100383 181.5
[M+K]+ 339.029718 170.3
[M+H-H2O]+ 283.063820 158.2
[M+HCOO]- 345.064761 181.4
[M+CH3COO]- 359.080411 177.7
[M+Na-2H]- 321.041226 168.9
[M]+ 300.06601142 170.2
[M]- 300.06710858 170.2
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.