CID 476186

1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-1,3-diethyl-guanidine

Structural Information

Molecular Formula
C22H28N4O2S
SMILES
CCN=C(NC1=CC=C(C=C1)OCC)N(CC)C2=NC3=C(S2)C=C(C=C3)OCC
InChI
InChI=1S/C22H28N4O2S/c1-5-23-21(24-16-9-11-17(12-10-16)27-7-3)26(6-2)22-25-19-14-13-18(28-8-4)15-20(19)29-22/h9-15H,5-8H2,1-4H3,(H,23,24)
InChIKey
JWFNIQUSBHLESX-UHFFFAOYSA-N
Compound name
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-1,2-diethylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1933 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20058 200.4
[M+Na]+ 435.18252 206.5
[M-H]- 411.18602 209.4
[M+NH4]+ 430.22712 213.7
[M+K]+ 451.15646 202.6
[M+H-H2O]+ 395.19056 190.5
[M+HCOO]- 457.19150 222.2
[M+CH3COO]- 471.20715 235.4
[M+Na-2H]- 433.16797 202.0
[M]+ 412.19275 209.5
[M]- 412.19385 209.5
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.