CID 3050553

Brn 1663642

Structural Information

Molecular Formula
C19H21N3O3S
SMILES
C1CCN(CC1)CC(=O)NC2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H21N3O3S/c23-19(14-21-12-2-1-3-13-21)20-15-4-8-17(9-5-15)26-18-10-6-16(7-11-18)22(24)25/h4-11H,1-3,12-14H2,(H,20,23)
InChIKey
MHGNQDQPCZNZNT-UHFFFAOYSA-N
Compound name
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-piperidin-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.13037 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13765 180.6
[M+Na]+ 394.11959 192.8
[M+NH4]+ 389.16419 188.1
[M+K]+ 410.09353 186.3
[M-H]- 370.12309 187.8
[M+Na-2H]- 392.10504 189.1
[M]+ 371.12982 184.6
[M]- 371.13092 184.6
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.