CID 3361563

3,3,4,4,5,5,5-heptafluoro-1-(3-methyl-1,3-benzothiazol-2(3h)-ylidene)pentan-2-one

Structural Information

Molecular Formula
C13H8F7NOS
SMILES
CN1C2=CC=CC=C2SC1=CC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H8F7NOS/c1-21-7-4-2-3-5-8(7)23-10(21)6-9(22)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3
InChIKey
PMXQNJWJEZRAQI-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,5-heptafluoro-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

359.02148 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.02876 172.1
[M+Na]+ 382.01070 181.8
[M-H]- 358.01420 166.6
[M+NH4]+ 377.05530 186.8
[M+K]+ 397.98464 176.3
[M+H-H2O]+ 342.01874 161.3
[M+HCOO]- 404.01968 175.7
[M+CH3COO]- 418.03533 210.2
[M+Na-2H]- 379.99615 171.6
[M]+ 359.02093 164.7
[M]- 359.02203 164.7
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.