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

8
Patents

315.19467 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.20195 179.2
[M+Na]+ 338.18389 184.6
[M-H]- 314.18739 179.6
[M+NH4]+ 333.22849 191.0
[M+K]+ 354.15783 179.1
[M+H-H2O]+ 298.19193 170.4
[M+HCOO]- 360.19287 190.8
[M+CH3COO]- 374.20852 200.3
[M+Na-2H]- 336.16934 180.7
[M]+ 315.19412 175.7
[M]- 315.19522 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