CID 138396379

4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrobenzaldehyde

Structural Information

Molecular Formula
C19H12F17NO5
SMILES
COC1=C(C=C(C(=C1)C=O)[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/C19H12F17NO5/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/h5-7H,2-4H2,1H3
InChIKey
VRIWOBCDHBKITR-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-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

657.0444 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.05168 202.5
[M+Na]+ 680.03362 207.4
[M-H]- 656.03712 213.1
[M+NH4]+ 675.07822 215.7
[M+K]+ 696.00756 216.9
[M+H-H2O]+ 640.04166 185.9
[M+HCOO]- 702.04260 224.4
[M+CH3COO]- 716.05825 256.3
[M+Na-2H]- 678.01907 198.3
[M]+ 657.04385 197.3
[M]- 657.04495 197.3
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.