CID 993496

Ap-906/42853954

Structural Information

Molecular Formula
C21H27N3O3S
SMILES
CCC1=CC(=C(S1)NC(=O)C2=CC=CC=C2)CN3CCN(CC3)C(=O)OCC
InChI
InChI=1S/C21H27N3O3S/c1-3-18-14-17(15-23-10-12-24(13-11-23)21(26)27-4-2)20(28-18)22-19(25)16-8-6-5-7-9-16/h5-9,14H,3-4,10-13,15H2,1-2H3,(H,22,25)
InChIKey
NXNBQTKAIDIYCE-UHFFFAOYSA-N
Compound name
ethyl 4-[(2-benzamido-5-ethylthiophen-3-yl)methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1773 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.184576 197.1
[M+Na]+ 424.166518 200.8
[M-H]- 400.170024 203.4
[M+NH4]+ 419.211123 207.0
[M+K]+ 440.140458 196.1
[M+H-H2O]+ 384.174560 187.4
[M+HCOO]- 446.175501 209.5
[M+CH3COO]- 460.191151 221.3
[M+Na-2H]- 422.151966 192.6
[M]+ 401.17675142 197.9
[M]- 401.17784858 197.9
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.