CID 5464597

Einecs 220-309-6

Structural Information

Molecular Formula
C10H5F7N2O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])O)NC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H5F7N2O4/c11-8(12,9(13,14)10(15,16)17)7(21)18-5-2-1-4(19(22)23)3-6(5)20/h1-3,20H,(H,18,21)
InChIKey
QKCBNLQPCASALS-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-4-nitrophenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

350.01376 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02104 158.3
[M+Na]+ 373.00298 166.0
[M-H]- 349.00648 152.4
[M+NH4]+ 368.04758 169.4
[M+K]+ 388.97692 158.9
[M+H-H2O]+ 333.01102 152.1
[M+HCOO]- 395.01196 170.8
[M+CH3COO]- 409.02761 203.3
[M+Na-2H]- 370.98843 165.1
[M]+ 350.01321 146.4
[M]- 350.01431 146.4
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