CID 52566

73816-59-8

Structural Information

Molecular Formula
C17H16ClN3O2
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)OC2=CC3=C(C=C2)NC=C3CCN
InChI
InChI=1S/C17H16ClN3O2/c18-12-2-1-3-13(8-12)21-17(22)23-14-4-5-16-15(9-14)11(6-7-19)10-20-16/h1-5,8-10,20H,6-7,19H2,(H,21,22)
InChIKey
DUTIJWPHHLUGEX-UHFFFAOYSA-N
Compound name
[3-(2-aminoethyl)-1H-indol-5-yl] N-(3-chlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0931 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10038 174.5
[M+Na]+ 352.08232 183.4
[M-H]- 328.08582 179.7
[M+NH4]+ 347.12692 189.5
[M+K]+ 368.05626 176.3
[M+H-H2O]+ 312.09036 166.9
[M+HCOO]- 374.09130 193.5
[M+CH3COO]- 388.10695 185.4
[M+Na-2H]- 350.06777 178.3
[M]+ 329.09255 176.9
[M]- 329.09365 176.9
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.