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

20
Patents

196.0848 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.092076 139.3
[M+Na]+ 219.074018 146.0
[M-H]- 195.077524 142.0
[M+NH4]+ 214.118623 157.2
[M+K]+ 235.047958 139.8
[M+H-H2O]+ 179.082060 138.0
[M+HCOO]- 241.083001 164.8
[M+CH3COO]- 255.098651 178.9
[M+Na-2H]- 217.059466 146.9
[M]+ 196.08425142 137.7
[M]- 196.08534858 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