CID 3057642

Brn 2889338

Structural Information

Molecular Formula
C18H22N2O4
SMILES
CC1=C(C=C(C=C1)CNCCC2=CC(=C(C=C2)OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C18H22N2O4/c1-13-4-5-15(10-16(13)20(21)22)12-19-9-8-14-6-7-17(23-2)18(11-14)24-3/h4-7,10-11,19H,8-9,12H2,1-3H3
InChIKey
DGEISHDKZNZKQH-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.15796 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 178.4
[M+Na]+ 353.14718 184.0
[M-H]- 329.15068 185.1
[M+NH4]+ 348.19178 191.3
[M+K]+ 369.12112 176.8
[M+H-H2O]+ 313.15522 174.1
[M+HCOO]- 375.15616 203.7
[M+CH3COO]- 389.17181 209.1
[M+Na-2H]- 351.13263 183.0
[M]+ 330.15741 181.2
[M]- 330.15851 181.2
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

No patent data available for this compound.