CID 3078087

B 1429

Structural Information

Molecular Formula
C20H29N3O3S
SMILES
CC1=C(SC=N1)OCC(CN2CCN(CC2)C3=CC=CC=C3OC(C)C)O
InChI
InChI=1S/C20H29N3O3S/c1-15(2)26-19-7-5-4-6-18(19)23-10-8-22(9-11-23)12-17(24)13-25-20-16(3)21-14-27-20/h4-7,14-15,17,24H,8-13H2,1-3H3
InChIKey
VQVDQJOPALNHSZ-UHFFFAOYSA-N
Compound name
1-[(4-methyl-1,3-thiazol-5-yl)oxy]-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.19296 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.20024 193.1
[M+Na]+ 414.18218 197.0
[M-H]- 390.18568 196.9
[M+NH4]+ 409.22678 201.7
[M+K]+ 430.15612 192.7
[M+H-H2O]+ 374.19022 183.4
[M+HCOO]- 436.19116 201.8
[M+CH3COO]- 450.20681 217.0
[M+Na-2H]- 412.16763 188.0
[M]+ 391.19241 194.6
[M]- 391.19351 194.6
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.