CID 5276880

3-(4-chloro-2-nitro-phenoxy)propan-1-amine

Structural Information

Molecular Formula
C9H11ClN2O3
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])OCCCN
InChI
InChI=1S/C9H11ClN2O3/c10-7-2-3-9(15-5-1-4-11)8(6-7)12(13)14/h2-3,6H,1,4-5,11H2
InChIKey
HXFZDGFKNQYTQU-UHFFFAOYSA-N
Compound name
3-(4-chloro-2-nitrophenoxy)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

230.04582 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.05310 147.5
[M+Na]+ 253.03504 155.0
[M-H]- 229.03854 150.6
[M+NH4]+ 248.07964 165.1
[M+K]+ 269.00898 147.6
[M+H-H2O]+ 213.04308 146.9
[M+HCOO]- 275.04402 169.2
[M+CH3COO]- 289.05967 184.8
[M+Na-2H]- 251.02049 153.7
[M]+ 230.04527 148.7
[M]- 230.04637 148.7
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