CID 476187

1-(6-acetyl-1,3-benzothiazol-2-yl)-2-(4-acetylphenyl)-1,3-diethyl-guanidine

Structural Information

Molecular Formula
C22H24N4O2S
SMILES
CCN=C(NC1=CC=C(C=C1)C(=O)C)N(CC)C2=NC3=C(S2)C=C(C=C3)C(=O)C
InChI
InChI=1S/C22H24N4O2S/c1-5-23-21(24-18-10-7-16(8-11-18)14(3)27)26(6-2)22-25-19-12-9-17(15(4)28)13-20(19)29-22/h7-13H,5-6H2,1-4H3,(H,23,24)
InChIKey
MCGFEICMBWXUEK-UHFFFAOYSA-N
Compound name
1-(6-acetyl-1,3-benzothiazol-2-yl)-3-(4-acetylphenyl)-1,2-diethylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.162 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16928 200.4
[M+Na]+ 431.15122 206.3
[M-H]- 407.15472 209.6
[M+NH4]+ 426.19582 213.4
[M+K]+ 447.12516 202.5
[M+H-H2O]+ 391.15926 191.1
[M+HCOO]- 453.16020 220.4
[M+CH3COO]- 467.17585 235.7
[M+Na-2H]- 429.13667 199.9
[M]+ 408.16145 207.0
[M]- 408.16255 207.0
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.