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
2
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 215.4
[M+Na]+ 469.13049 224.7
[M-H]- 445.13399 219.3
[M+NH4]+ 464.17509 225.9
[M+K]+ 485.10443 215.7
[M+H-H2O]+ 429.13853 200.2
[M+HCOO]- 491.13947 226.5
[M+CH3COO]- 505.15512 221.6
[M+Na-2H]- 467.11594 212.5
[M]+ 446.14072 215.6
[M]- 446.14182 215.6
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.