CID 136490968

Opxroyuxhnrihi-uhfffaoysa-n

Structural Information

Molecular Formula
C24H22N4O3S
SMILES
CCCCCOC(=O)C(=C1C2=CC=CC=C2C(=NC3=NC4=C(S3)C=C(C=C4)OC)N1)C#N
InChI
InChI=1S/C24H22N4O3S/c1-3-4-7-12-31-23(29)18(14-25)21-16-8-5-6-9-17(16)22(27-21)28-24-26-19-11-10-15(30-2)13-20(19)32-24/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,26,27,28)
InChIKey
OPXROYUXHNRIHI-UHFFFAOYSA-N
Compound name
pentyl 2-cyano-2-[3-[(6-methoxy-1,3-benzothiazol-2-yl)imino]isoindol-1-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

446.14127 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14855 216.2
[M+Na]+ 469.13049 226.2
[M-H]- 445.13399 220.6
[M+NH4]+ 464.17509 227.0
[M+K]+ 485.10443 217.3
[M+H-H2O]+ 429.13853 201.4
[M+HCOO]- 491.13947 227.3
[M+CH3COO]- 505.15512 222.7
[M+Na-2H]- 467.11594 212.7
[M]+ 446.14072 216.8
[M]- 446.14182 216.8
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

patents stripe