CID 603976

84145-68-6

Structural Information

Molecular Formula

C₉H₁₁ClN₂O₃

SMILES

C1=CC(=C(C=C1Cl)[N+](=O)[O-])NCCCO

InChI

InChI=1S/C9H11ClN2O3/c10-7-2-3-8(11-4-1-5-13)9(6-7)12(14)15/h2-3,6,11,13H,1,4-5H2

InChIKey

JHJLKWHUMFLDJE-UHFFFAOYSA-N

Compound name

3-(4-chloro-2-nitroanilino)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 230.04582 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.05310	146.8
[M+Na]+	253.03504	153.8
[M-H]-	229.03854	148.9
[M+NH4]+	248.07964	163.9
[M+K]+	269.00898	145.9
[M+H-H2O]+	213.04308	146.4
[M+HCOO]-	275.04402	167.6
[M+CH3COO]-	289.05967	182.8
[M+Na-2H]-	251.02049	153.6
[M]+	230.04527	147.1
[M]-	230.04637	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe