CID 170852256

2-butoxyethyl 2-[3-(2-benzothiazolylamino)-1h-isoindol-1-ylidene]-2-cyanoacetate

Structural Information

Molecular Formula
C24H22N4O3S
SMILES
CCCCOCCOC(=O)C(=C1C2=CC=CC=C2C(=NC3=NC4=CC=CC=C4S3)N1)C#N
InChI
InChI=1S/C24H22N4O3S/c1-2-3-12-30-13-14-31-23(29)18(15-25)21-16-8-4-5-9-17(16)22(27-21)28-24-26-19-10-6-7-11-20(19)32-24/h4-11H,2-3,12-14H2,1H3,(H,26,27,28)
InChIKey
PHWKXZXHLGKIEP-UHFFFAOYSA-N
Compound name
2-butoxyethyl 2-[3-(1,3-benzothiazol-2-ylimino)isoindol-1-ylidene]-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.14127 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14855 204.6
[M+Na]+ 469.13049 214.5
[M+NH4]+ 464.17509 207.1
[M+K]+ 485.10443 205.5
[M-H]- 445.13399 199.4
[M+Na-2H]- 467.11594 205.5
[M]+ 446.14072 203.9
[M]- 446.14182 203.9
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.