CID 137464756

Spg302

Structural Information

Molecular Formula
C21H25NO5S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)OCCOCCOCCOCCO
InChI
InChI=1S/C21H25NO5S/c23-9-10-24-11-12-25-13-14-26-15-16-27-18-7-5-17(6-8-18)21-22-19-3-1-2-4-20(19)28-21/h1-8,23H,9-16H2
InChIKey
XSAIPEACQNRHOL-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

403.14536 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.152636 193.5
[M+Na]+ 426.134578 200.2
[M-H]- 402.138084 198.2
[M+NH4]+ 421.179183 205.6
[M+K]+ 442.108518 195.5
[M+H-H2O]+ 386.142620 184.7
[M+HCOO]- 448.143561 210.9
[M+CH3COO]- 462.159211 216.0
[M+Na-2H]- 424.120026 195.4
[M]+ 403.14481142 204.7
[M]- 403.14590858 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe