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

6
Patents

401.1773 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.18458 194.7
[M+Na]+ 424.16652 197.7
[M-H]- 400.17002 198.4
[M+NH4]+ 419.21112 201.5
[M+K]+ 440.14046 191.4
[M+H-H2O]+ 384.17456 184.2
[M+HCOO]- 446.17550 204.9
[M+CH3COO]- 460.19115 219.9
[M+Na-2H]- 422.15197 192.8
[M]+ 401.17675 193.1
[M]- 401.17785 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