CID 95360

85536-83-0

Structural Information

Molecular Formula
C8H8ClNO3
SMILES
C1=CC=C(C(=C1)C(C[N+](=O)[O-])O)Cl
InChI
InChI=1S/C8H8ClNO3/c9-7-4-2-1-3-6(7)8(11)5-10(12)13/h1-4,8,11H,5H2
InChIKey
NSILZMQANUEUBT-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-2-nitroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

201.01927 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.026546 138.4
[M+Na]+ 224.008488 145.7
[M-H]- 200.011994 140.7
[M+NH4]+ 219.053093 156.8
[M+K]+ 239.982428 138.6
[M+H-H2O]+ 184.016530 138.7
[M+HCOO]- 246.017471 157.7
[M+CH3COO]- 260.033121 174.6
[M+Na-2H]- 221.993936 144.9
[M]+ 201.01872142 138.2
[M]- 201.01981858 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe