CID 71329879

6-methyl-2-(undecafluoropentyl)-1,3-benzoxazole

Structural Information

Molecular Formula
C13H6F11NO
SMILES
CC1=CC2=C(C=C1)N=C(O2)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H6F11NO/c1-5-2-3-6-7(4-5)26-8(25-6)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h2-4H,1H3
InChIKey
HXWIYJXMXCMXIC-UHFFFAOYSA-N
Compound name
6-methyl-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

401.02737 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.03465 179.5
[M+Na]+ 424.01659 191.7
[M-H]- 400.02009 171.5
[M+NH4]+ 419.06119 190.6
[M+K]+ 439.99053 187.4
[M+H-H2O]+ 384.02463 166.0
[M+HCOO]- 446.02557 182.9
[M+CH3COO]- 460.04122 220.5
[M+Na-2H]- 422.00204 184.7
[M]+ 401.02682 167.8
[M]- 401.02792 167.8
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.