CID 591310

N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

Structural Information

Molecular Formula
C11H5F7N2OS
SMILES
C1=CC=C2C(=C1)N=C(S2)NC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H5F7N2OS/c12-9(13,10(14,15)11(16,17)18)7(21)20-8-19-5-3-1-2-4-6(5)22-8/h1-4H,(H,19,20,21)
InChIKey
ODWFXLFCDKPTHY-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.00107 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.00835 164.9
[M+Na]+ 368.99029 175.5
[M-H]- 344.99379 160.1
[M+NH4]+ 364.03489 179.8
[M+K]+ 384.96423 170.3
[M+H-H2O]+ 328.99833 153.6
[M+HCOO]- 390.99927 172.8
[M+CH3COO]- 405.01492 208.2
[M+Na-2H]- 366.97574 168.5
[M]+ 346.00052 159.3
[M]- 346.00162 159.3
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.