CID 62350856

2-nitro-n-[(oxan-4-yl)methyl]aniline

Structural Information

Molecular Formula
C12H16N2O3
SMILES
C1COCCC1CNC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O3/c15-14(16)12-4-2-1-3-11(12)13-9-10-5-7-17-8-6-10/h1-4,10,13H,5-9H2
InChIKey
JPLOVOQLPCSLHI-UHFFFAOYSA-N
Compound name
2-nitro-N-(oxan-4-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

236.11609 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.123366 151.5
[M+Na]+ 259.105308 154.4
[M-H]- 235.108814 157.7
[M+NH4]+ 254.149913 166.0
[M+K]+ 275.079248 149.2
[M+H-H2O]+ 219.113350 148.2
[M+HCOO]- 281.114291 173.6
[M+CH3COO]- 295.129941 186.6
[M+Na-2H]- 257.090756 159.2
[M]+ 236.11554142 146.2
[M]- 236.11663858 146.2
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