CID 5182864

59320-13-7

Structural Information

Molecular Formula
C8H9ClN2O3
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])NCCO
InChI
InChI=1S/C8H9ClN2O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4H2
InChIKey
LGGKGPQFSCBUOR-UHFFFAOYSA-N
Compound name
2-(4-chloro-2-nitroanilino)ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3714
Patents

216.03017 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.03745 141.9
[M+Na]+ 239.01939 149.4
[M-H]- 215.02289 144.3
[M+NH4]+ 234.06399 159.7
[M+K]+ 254.99333 141.8
[M+H-H2O]+ 199.02743 141.8
[M+HCOO]- 261.02837 163.1
[M+CH3COO]- 275.04402 179.7
[M+Na-2H]- 237.00484 149.3
[M]+ 216.02962 141.9
[M]- 216.03072 141.9
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