CID 138396374

Dtxsid90896212

Structural Information

Molecular Formula
C11H5F7N2O2S
SMILES
C1=CC(=C2C(=C1)N=NS2)C(=O)OCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H5F7N2O2S/c12-9(13,10(14,15)11(16,17)18)4-22-8(21)5-2-1-3-6-7(5)23-20-19-6/h1-3H,4H2
InChIKey
MFKMPVIPAQUUSU-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,4-heptafluorobutyl 1,2,3-benzothiadiazole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

361.996 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.00328 169.8
[M+Na]+ 384.98522 181.0
[M-H]- 360.98872 163.8
[M+NH4]+ 380.02982 183.0
[M+K]+ 400.95916 176.3
[M+H-H2O]+ 344.99326 157.9
[M+HCOO]- 406.99420 175.6
[M+CH3COO]- 421.00985 208.0
[M+Na-2H]- 382.97067 172.8
[M]+ 361.99545 166.7
[M]- 361.99655 166.7
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

patents stripe