CID 17998953

947685-14-5

Structural Information

Molecular Formula
C18H25N3O2
SMILES
CC(C)(C)OC(=O)N1CCNC[C@@H]1CC2=CNC3=CC=CC=C32
InChI
InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-9-8-19-12-14(21)10-13-11-20-16-7-5-4-6-15(13)16/h4-7,11,14,19-20H,8-10,12H2,1-3H3/t14-/m0/s1
InChIKey
SZFISJWVBISQGR-AWEZNQCLSA-N
Compound name
tert-butyl (2S)-2-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

315.19467 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.201946 179.2
[M+Na]+ 338.183888 184.6
[M-H]- 314.187394 179.6
[M+NH4]+ 333.228493 191.0
[M+K]+ 354.157828 179.1
[M+H-H2O]+ 298.191930 170.4
[M+HCOO]- 360.192871 190.8
[M+CH3COO]- 374.208521 200.3
[M+Na-2H]- 336.169336 180.7
[M]+ 315.19412142 175.7
[M]- 315.19521858 175.7
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