CID 6481064

(1z)-1-[3-(cyclohepten-1-yl)-6-fluoro-1,3-benzothiazol-2-ylidene]pentan-2-one

Structural Information

Molecular Formula
C19H22FNOS
SMILES
CCCC(=O)/C=C\1/N(C2=C(S1)C=C(C=C2)F)C3=CCCCCC3
InChI
InChI=1S/C19H22FNOS/c1-2-7-16(22)13-19-21(15-8-5-3-4-6-9-15)17-11-10-14(20)12-18(17)23-19/h8,10-13H,2-7,9H2,1H3/b19-13-
InChIKey
VOKOGIKGJFQQEC-UYRXBGFRSA-N
Compound name
(1Z)-1-[3-(cyclohepten-1-yl)-6-fluoro-1,3-benzothiazol-2-ylidene]pentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.14062 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14790 177.3
[M+Na]+ 354.12984 181.7
[M-H]- 330.13334 182.5
[M+NH4]+ 349.17444 192.1
[M+K]+ 370.10378 179.7
[M+H-H2O]+ 314.13788 169.9
[M+HCOO]- 376.13882 188.2
[M+CH3COO]- 390.15447 186.1
[M+Na-2H]- 352.11529 173.3
[M]+ 331.14007 172.8
[M]- 331.14117 172.8
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

No patent data available for this compound.