CID 177843235

Dtxsid601369667

Structural Information

Molecular Formula
C22H18N4O2S
SMILES
CCCCOC(=O)C(=C1C2=CC=CC=C2/C(=N\C3=NC4=CC=CC=C4S3)/N1)C#N
InChI
InChI=1S/C22H18N4O2S/c1-2-3-12-28-21(27)16(13-23)19-14-8-4-5-9-15(14)20(25-19)26-22-24-17-10-6-7-11-18(17)29-22/h4-11H,2-3,12H2,1H3,(H,24,25,26)
InChIKey
WZNPNUKHMCHAAS-UHFFFAOYSA-N
Compound name
butyl 2-[(3E)-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

402.11505 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12233 206.4
[M+Na]+ 425.10427 217.0
[M-H]- 401.10777 210.7
[M+NH4]+ 420.14887 218.7
[M+K]+ 441.07821 207.5
[M+H-H2O]+ 385.11231 191.6
[M+HCOO]- 447.11325 218.0
[M+CH3COO]- 461.12890 213.6
[M+Na-2H]- 423.08972 203.9
[M]+ 402.11450 204.9
[M]- 402.11560 204.9
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.