CID 16217933

4-(boc-amino)-1-[(2-hydroxyphenyl)(thiophen-2-yl)methyl]piperidine

Structural Information

Molecular Formula
C21H28N2O3S
SMILES
CC(C)(C)OC(=O)NC1CCN(CC1)C(C2=CC=CC=C2O)C3=CC=CS3
InChI
InChI=1S/C21H28N2O3S/c1-21(2,3)26-20(25)22-15-10-12-23(13-11-15)19(18-9-6-14-27-18)16-7-4-5-8-17(16)24/h4-9,14-15,19,24H,10-13H2,1-3H3,(H,22,25)
InChIKey
UUMHTMZBVBXNOV-UHFFFAOYSA-N
Compound name
tert-butyl N-[1-[(2-hydroxyphenyl)-thiophen-2-ylmethyl]piperidin-4-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.18207 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.18935 193.8
[M+Na]+ 411.17129 196.1
[M-H]- 387.17479 199.9
[M+NH4]+ 406.21589 204.8
[M+K]+ 427.14523 192.1
[M+H-H2O]+ 371.17933 185.7
[M+HCOO]- 433.18027 204.3
[M+CH3COO]- 447.19592 216.3
[M+Na-2H]- 409.15674 190.9
[M]+ 388.18152 192.2
[M]- 388.18262 192.2
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.