CID 3076582

131961-45-0

Structural Information

Molecular Formula
C12H18N2O4
SMILES
CN(C)CCOCC(C1=CC(=CC=C1)[N+](=O)[O-])O
InChI
InChI=1S/C12H18N2O4/c1-13(2)6-7-18-9-12(15)10-4-3-5-11(8-10)14(16)17/h3-5,8,12,15H,6-7,9H2,1-2H3
InChIKey
WTNXRSVTFMUMDL-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.12666 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.133936 157.1
[M+Na]+ 277.115878 161.3
[M-H]- 253.119384 160.3
[M+NH4]+ 272.160483 172.7
[M+K]+ 293.089818 156.9
[M+H-H2O]+ 237.123920 154.6
[M+HCOO]- 299.124861 181.2
[M+CH3COO]- 313.140511 193.2
[M+Na-2H]- 275.101326 161.9
[M]+ 254.12611142 158.0
[M]- 254.12720858 158.0
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.