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]+ 255.13394 157.1
[M+Na]+ 277.11588 161.3
[M-H]- 253.11938 160.3
[M+NH4]+ 272.16048 172.7
[M+K]+ 293.08982 156.9
[M+H-H2O]+ 237.12392 154.6
[M+HCOO]- 299.12486 181.2
[M+CH3COO]- 313.14051 193.2
[M+Na-2H]- 275.10133 161.9
[M]+ 254.12611 158.0
[M]- 254.12721 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.