CID 156600012

Ns00114968

Structural Information

Molecular Formula
C11H13F13N3S
SMILES
CCCN1C=[N+](C=N1)CCC(C(C(C(F)(F)S(F)(F)(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H13F13N3S/c1-2-4-27-7-26(6-25-27)5-3-8(12,13)9(14,15)10(16,17)11(18,19)28(20,21,22,23)24/h6-7H,2-5H2,1H3/q+1
InChIKey
DQNHBUABUFMNIQ-UHFFFAOYSA-N
Compound name
pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.06226 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.06954 176.7
[M+Na]+ 489.05148 187.0
[M-H]- 465.05498 162.7
[M+NH4]+ 484.09608 183.4
[M+K]+ 505.02542 176.3
[M+H-H2O]+ 449.05952 163.7
[M+HCOO]- 511.06046 172.2
[M+CH3COO]- 525.07611 223.1
[M+Na-2H]- 487.03693 177.4
[M]+ 466.06171 161.1
[M]- 466.06281 161.1
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.