CID 6481054

(1z)-1-(3-cyclooctyl-1,3-benzothiazol-2-ylidene)butan-2-one

Structural Information

Molecular Formula
C19H25NOS
SMILES
CCC(=O)/C=C\1/N(C2=CC=CC=C2S1)C3CCCCCCC3
InChI
InChI=1S/C19H25NOS/c1-2-16(21)14-19-20(15-10-6-4-3-5-7-11-15)17-12-8-9-13-18(17)22-19/h8-9,12-15H,2-7,10-11H2,1H3/b19-14-
InChIKey
WMMRYSBKPMCDPP-RGEXLXHISA-N
Compound name
(1Z)-1-(3-cyclooctyl-1,3-benzothiazol-2-ylidene)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.16568 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.17296 171.2
[M+Na]+ 338.15490 174.9
[M-H]- 314.15840 173.6
[M+NH4]+ 333.19950 178.6
[M+K]+ 354.12884 173.4
[M+H-H2O]+ 298.16294 166.8
[M+HCOO]- 360.16388 175.9
[M+CH3COO]- 374.17953 174.4
[M+Na-2H]- 336.14035 167.2
[M]+ 315.16513 169.5
[M]- 315.16623 169.5
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.