CID 138396378

{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrophenyl}methanol

Structural Information

Molecular Formula
C19H14F17NO5
SMILES
COC1=C(C=C(C(=C1)CO)[N+](=O)[O-])OCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C19H14F17NO5/c1-41-10-5-8(7-38)9(37(39)40)6-11(10)42-4-2-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h5-6,38H,2-4,7H2,1H3
InChIKey
QKLWGHXFCGPZDZ-UHFFFAOYSA-N
Compound name
[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-5-methoxy-2-nitrophenyl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

659.06006 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.06734 203.3
[M+Na]+ 682.04928 206.9
[M-H]- 658.05278 212.9
[M+NH4]+ 677.09388 214.3
[M+K]+ 698.02322 216.7
[M+H-H2O]+ 642.05732 185.6
[M+HCOO]- 704.05826 223.3
[M+CH3COO]- 718.07391 255.1
[M+Na-2H]- 680.03473 198.1
[M]+ 659.05951 197.1
[M]- 659.06061 197.1
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.