CID 151345

Phenol, 2-(((2-chloroethyl)amino)methyl)-4-nitro-

Structural Information

Molecular Formula
C9H11ClN2O3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])CNCCCl)O
InChI
InChI=1S/C9H11ClN2O3/c10-3-4-11-6-7-5-8(12(14)15)1-2-9(7)13/h1-2,5,11,13H,3-4,6H2
InChIKey
YGVGEVVZUDZKTR-UHFFFAOYSA-N
Compound name
2-[(2-chloroethylamino)methyl]-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.04582 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

No patent data available for this compound.