CID 11338588

848814-27-7

Structural Information

Molecular Formula
C21H27N3O3S
SMILES
C1CN(CCN1CCOCCO)C(=O)C2=CC=CC=C2SC3=CC=CC=C3N
InChI
InChI=1S/C21H27N3O3S/c22-18-6-2-4-8-20(18)28-19-7-3-1-5-17(19)21(26)24-11-9-23(10-12-24)13-15-27-16-14-25/h1-8,25H,9-16,22H2
InChIKey
JPBFGXQLPAVCOY-UHFFFAOYSA-N
Compound name
[2-(2-aminophenyl)sulfanylphenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

401.1773 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.184576 194.7
[M+Na]+ 424.166518 197.7
[M-H]- 400.170024 198.4
[M+NH4]+ 419.211123 201.5
[M+K]+ 440.140458 191.4
[M+H-H2O]+ 384.174560 184.2
[M+HCOO]- 446.175501 204.9
[M+CH3COO]- 460.191151 219.9
[M+Na-2H]- 422.151966 192.8
[M]+ 401.17675142 193.1
[M]- 401.17784858 193.1
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