CID 12950066

2-(3-nitrophenyl)ethan-1-amine hydrochloride

Structural Information

Molecular Formula
C8H10N2O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CCN
InChI
InChI=1S/C8H10N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4-5,9H2
InChIKey
WEPKDBHGQDETGY-UHFFFAOYSA-N
Compound name
2-(3-nitrophenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

238
Patents

166.07423 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.08151 132.3
[M+Na]+ 189.06345 139.0
[M-H]- 165.06695 135.7
[M+NH4]+ 184.10805 151.6
[M+K]+ 205.03739 133.2
[M+H-H2O]+ 149.07149 131.0
[M+HCOO]- 211.07243 158.8
[M+CH3COO]- 225.08808 174.7
[M+Na-2H]- 187.04890 140.3
[M]+ 166.07368 129.4
[M]- 166.07478 129.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe