CID 118270967

1588522-06-8

Structural Information

Molecular Formula
C16H10F9N3O3S
SMILES
CC1=NN=C2N1C3=CC=CC=C3C(=CC2)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H10F9N3O3S/c1-8-26-27-12-7-6-11(9-4-2-3-5-10(9)28(8)12)31-32(29,30)16(24,25)14(19,20)13(17,18)15(21,22)23/h2-6H,7H2,1H3
InChIKey
AYQOWJCWAQIBSR-UHFFFAOYSA-N
Compound name
(1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

495.0299 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.03718 190.9
[M+Na]+ 518.01912 201.0
[M-H]- 494.02262 184.8
[M+NH4]+ 513.06372 198.1
[M+K]+ 533.99306 200.4
[M+H-H2O]+ 478.02716 178.4
[M+HCOO]- 540.02810 189.6
[M+CH3COO]- 554.04375 231.7
[M+Na-2H]- 516.00457 196.4
[M]+ 495.02935 183.6
[M]- 495.03045 183.7
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