CID 118536028

25n-nbome

Structural Information

Molecular Formula
C18H22N2O5
SMILES
COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)[N+](=O)[O-])OC
InChI
InChI=1S/C18H22N2O5/c1-23-16-7-5-4-6-14(16)12-19-9-8-13-10-18(25-3)15(20(21)22)11-17(13)24-2/h4-7,10-11,19H,8-9,12H2,1-3H3
InChIKey
TXCKTIBHURMASQ-UHFFFAOYSA-N
Compound name
2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

346.15286 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16014 181.3
[M+Na]+ 369.14208 186.6
[M-H]- 345.14558 187.9
[M+NH4]+ 364.18668 193.4
[M+K]+ 385.11602 180.0
[M+H-H2O]+ 329.15012 176.6
[M+HCOO]- 391.15106 206.6
[M+CH3COO]- 405.16671 211.2
[M+Na-2H]- 367.12753 186.1
[M]+ 346.15231 185.4
[M]- 346.15341 185.4
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