CID 268360

1,1,1,2,2,3,3-heptafluoro-5-nitro-4-(nitromethyl)pentane

Structural Information

Molecular Formula
C6H5F7N2O4
SMILES
C(C(C[N+](=O)[O-])C(C(C(F)(F)F)(F)F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C6H5F7N2O4/c7-4(8,5(9,10)6(11,12)13)3(1-14(16)17)2-15(18)19/h3H,1-2H2
InChIKey
PAESHGHUQXDFGZ-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3-heptafluoro-5-nitro-4-(nitromethyl)pentane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

302.01376 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02104 168.1
[M+Na]+ 325.00298 175.7
[M-H]- 301.00648 173.1
[M+NH4]+ 320.04758 176.5
[M+K]+ 340.97692 176.0
[M+H-H2O]+ 285.01102 150.5
[M+HCOO]- 347.01196 185.3
[M+CH3COO]- 361.02761 191.3
[M+Na-2H]- 322.98843 165.4
[M]+ 302.01321 161.0
[M]- 302.01431 161.0
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.