CID 3039682

50930-37-5

Structural Information

Molecular Formula
C22H32N4O2S
SMILES
CCCC1=NC=C(S1)C(=O)NCCCCN2CCN(CC2)C3=CC=CC=C3OC
InChI
InChI=1S/C22H32N4O2S/c1-3-8-21-24-17-20(29-21)22(27)23-11-6-7-12-25-13-15-26(16-14-25)18-9-4-5-10-19(18)28-2/h4-5,9-10,17H,3,6-8,11-16H2,1-2H3,(H,23,27)
InChIKey
REFLFKYHVAUXNF-UHFFFAOYSA-N
Compound name
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-propyl-1,3-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

416.2246 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.23188 201.2
[M+Na]+ 439.21382 204.6
[M-H]- 415.21732 205.7
[M+NH4]+ 434.25842 209.3
[M+K]+ 455.18776 198.8
[M+H-H2O]+ 399.22186 190.3
[M+HCOO]- 461.22280 212.6
[M+CH3COO]- 475.23845 225.8
[M+Na-2H]- 437.19927 197.1
[M]+ 416.22405 202.8
[M]- 416.22515 202.8
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