CID 217366

2-(1h-indol-3-yl)-2-oxoethyl 4-chlorobenzoate

Structural Information

Molecular Formula
C17H12ClNO3
SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClNO3/c18-12-7-5-11(6-8-12)17(21)22-10-16(20)14-9-19-15-4-2-1-3-13(14)15/h1-9,19H,10H2
InChIKey
NJZLCDYWZQEFBS-UHFFFAOYSA-N
Compound name
[2-(1H-indol-3-yl)-2-oxoethyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.05057 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.05785 169.0
[M+Na]+ 336.03979 178.6
[M-H]- 312.04329 174.6
[M+NH4]+ 331.08439 185.0
[M+K]+ 352.01373 172.2
[M+H-H2O]+ 296.04783 161.8
[M+HCOO]- 358.04877 186.0
[M+CH3COO]- 372.06442 180.7
[M+Na-2H]- 334.02524 172.2
[M]+ 313.05002 173.4
[M]- 313.05112 173.4
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.