CID 94665

2-[(ethylamino)methyl]-4-nitrophenol

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CCNCC1=C(C=CC(=C1)[N+](=O)[O-])O
InChI
InChI=1S/C9H12N2O3/c1-2-10-6-7-5-8(11(13)14)3-4-9(7)12/h3-5,10,12H,2,6H2,1H3
InChIKey
BXQBOFZTTUXRNK-UHFFFAOYSA-N
Compound name
2-(ethylaminomethyl)-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

196.0848 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09208 139.3
[M+Na]+ 219.07402 146.0
[M-H]- 195.07752 142.0
[M+NH4]+ 214.11862 157.2
[M+K]+ 235.04796 139.8
[M+H-H2O]+ 179.08206 138.0
[M+HCOO]- 241.08300 164.8
[M+CH3COO]- 255.09865 178.9
[M+Na-2H]- 217.05947 146.9
[M]+ 196.08425 137.7
[M]- 196.08535 137.7
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