CID 156600060

Ns00114960

Structural Information

Molecular Formula
C10H8F13N2S
SMILES
C1=CC=[N+](N=C1)CCC(C(C(C(F)(F)S(F)(F)(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H8F13N2S/c11-7(12,3-6-25-5-2-1-4-24-25)8(13,14)9(15,16)10(17,18)26(19,20,21,22)23/h1-2,4-5H,3,6H2/q+1
InChIKey
SSXOGJZLONHPEH-UHFFFAOYSA-N
Compound name
pentafluoro-(1,1,2,2,3,3,4,4-octafluoro-6-pyridazin-1-ium-1-ylhexyl)-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.02005 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.02733 169.9
[M+Na]+ 458.00927 179.9
[M-H]- 434.01277 156.4
[M+NH4]+ 453.05387 176.7
[M+K]+ 473.98321 168.7
[M+H-H2O]+ 418.01731 156.3
[M+HCOO]- 480.01825 165.9
[M+CH3COO]- 494.03390 217.0
[M+Na-2H]- 455.99472 172.8
[M]+ 435.01950 152.2
[M]- 435.02060 152.2
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.