CID 36955

1-(m-nitrophenyl)-4,4,4-trifluoro-3-trifluoromethyl-1,3-butanediol

Structural Information

Molecular Formula
C11H9F6NO4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C11H9F6NO4/c12-10(13,14)9(20,11(15,16)17)5-8(19)6-2-1-3-7(4-6)18(21)22/h1-4,8,19-20H,5H2
InChIKey
FJTBLBJDWDDWKA-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(3-nitrophenyl)-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.04358 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05086 158.9
[M+Na]+ 356.03280 165.6
[M-H]- 332.03630 152.6
[M+NH4]+ 351.07740 170.4
[M+K]+ 372.00674 158.4
[M+H-H2O]+ 316.04084 153.9
[M+HCOO]- 378.04178 169.6
[M+CH3COO]- 392.05743 195.8
[M+Na-2H]- 354.01825 165.4
[M]+ 333.04303 148.1
[M]- 333.04413 148.1
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.