CID 369790

Nsc641877

Structural Information

Molecular Formula
C18H19N3O4S
SMILES
CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(CC(C)(C)C=O)C#N
InChI
InChI=1S/C18H19N3O4S/c1-4-25-12-5-6-13-14(7-12)26-17(20-13)21-16(24)15(23)11(9-19)8-18(2,3)10-22/h5-7,10-11H,4,8H2,1-3H3,(H,20,21,24)
InChIKey
SGVGPNDCXOUEIX-UHFFFAOYSA-N
Compound name
3-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-2,6-dioxohexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.10962 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11690 198.4
[M+Na]+ 396.09884 206.7
[M-H]- 372.10234 200.9
[M+NH4]+ 391.14344 210.4
[M+K]+ 412.07278 202.9
[M+H-H2O]+ 356.10688 184.5
[M+HCOO]- 418.10782 209.8
[M+CH3COO]- 432.12347 226.4
[M+Na-2H]- 394.08429 197.2
[M]+ 373.10907 200.0
[M]- 373.11017 200.0
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.