CID 156600067

Ns00114967

Structural Information

Molecular Formula
C9H13F9N3S
SMILES
CCCN1C=[N+](C=N1)CCC(C(F)(F)S(F)(F)(F)(F)F)(F)F
InChI
InChI=1S/C9H13F9N3S/c1-2-4-21-7-20(6-19-21)5-3-8(10,11)9(12,13)22(14,15,16,17)18/h6-7H,2-5H2,1H3/q+1
InChIKey
ULVNFAQSXACVAJ-UHFFFAOYSA-N
Compound name
pentafluoro-[1,1,2,2-tetrafluoro-4-(1-propyl-1,2,4-triazol-4-ium-4-yl)butyl]-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.06863 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.07591 157.2
[M+Na]+ 389.05785 167.9
[M-H]- 365.06135 147.0
[M+NH4]+ 384.10245 168.2
[M+K]+ 405.03179 157.7
[M+H-H2O]+ 349.06589 146.7
[M+HCOO]- 411.06683 160.0
[M+CH3COO]- 425.08248 205.2
[M+Na-2H]- 387.04330 158.1
[M]+ 366.06808 147.8
[M]- 366.06918 147.8
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.