CID 19789160

1-isocyanato-4-(nonadecafluorononyl)benzene

Structural Information

Molecular Formula
C16H4F19NO
SMILES
C1=CC(=CC=C1C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N=C=O
InChI
InChI=1S/C16H4F19NO/c17-8(18,6-1-3-7(4-2-6)36-5-37)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-4H
InChIKey
SCYPOZNDUGMAJH-UHFFFAOYSA-N
Compound name
1-isocyanato-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

586.99896 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.00624 173.6
[M+Na]+ 609.98818 182.7
[M-H]- 585.99168 183.6
[M+NH4]+ 605.03278 185.2
[M+K]+ 625.96212 189.4
[M+H-H2O]+ 569.99622 202.4
[M+HCOO]- 631.99716 198.3
[M+CH3COO]- 646.01281 253.3
[M+Na-2H]- 607.97363 174.6
[M]+ 586.99841 171.5
[M]- 586.99951 171.5
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

patents stripe