CID 53352178

1000162-36-6

Structural Information

Molecular Formula
C7H5ClFNO3
SMILES
C1=C(C=C(C(=C1CO)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5ClFNO3/c8-6-2-5(10(12)13)1-4(3-11)7(6)9/h1-2,11H,3H2
InChIKey
QMPDEYTUSNMXFD-UHFFFAOYSA-N
Compound name
(3-chloro-2-fluoro-5-nitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

204.9942 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.00148 134.7
[M+Na]+ 227.98342 144.6
[M-H]- 203.98692 136.4
[M+NH4]+ 223.02802 153.6
[M+K]+ 243.95736 136.9
[M+H-H2O]+ 187.99146 134.6
[M+HCOO]- 249.99240 154.3
[M+CH3COO]- 264.00805 175.8
[M+Na-2H]- 225.96887 141.2
[M]+ 204.99365 134.5
[M]- 204.99475 134.5
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