CID 102205361

5-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]methyl}-1h-1,2,3-triazole

Structural Information

Molecular Formula
C11H8F13N3O
SMILES
C1=NNN=C1COCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H8F13N3O/c12-6(13,1-2-28-4-5-3-25-27-26-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3H,1-2,4H2,(H,25,26,27)
InChIKey
ISNNMOKXAQYECI-UHFFFAOYSA-N
Compound name
4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-2H-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

445.046 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.05328 186.8
[M+Na]+ 468.03522 195.3
[M-H]- 444.03872 171.2
[M+NH4]+ 463.07982 192.4
[M+K]+ 484.00916 190.5
[M+H-H2O]+ 428.04326 170.8
[M+HCOO]- 490.04420 183.2
[M+CH3COO]- 504.05985 224.1
[M+Na-2H]- 466.02067 189.9
[M]+ 445.04545 168.2
[M]- 445.04655 168.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.