CID 3113828

2-diethylaminoethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate

Structural Information

Molecular Formula
C21H29N3O3S
SMILES
CCN(CC)CCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3CCCCC3
InChI
InChI=1S/C21H29N3O3S/c1-3-24(4-2)12-13-27-20(26)16-10-11-17-18(14-16)28-21(22-17)23-19(25)15-8-6-5-7-9-15/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,22,23,25)
InChIKey
ZFDCJPYUWLOPGQ-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.19296 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20024 196.5
[M+Na]+ 426.18218 199.2
[M-H]- 402.18568 202.7
[M+NH4]+ 421.22678 208.9
[M+K]+ 442.15612 196.0
[M+H-H2O]+ 386.19022 187.6
[M+HCOO]- 448.19116 211.3
[M+CH3COO]- 462.20681 227.8
[M+Na-2H]- 424.16763 194.7
[M]+ 403.19241 199.9
[M]- 403.19351 199.9
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

No patent data available for this compound.