CID 13103188

Carbonic acid, (alpha-(2-(dimethylamino)ethyl)-p-nitrobenzyl) phenyl ester, hydrochloride

Structural Information

Molecular Formula
C18H20N2O5
SMILES
CN(C)CCC(C1=CC=C(C=C1)[N+](=O)[O-])OC(=O)OC2=CC=CC=C2
InChI
InChI=1S/C18H20N2O5/c1-19(2)13-12-17(14-8-10-15(11-9-14)20(22)23)25-18(21)24-16-6-4-3-5-7-16/h3-11,17H,12-13H2,1-2H3
InChIKey
SPDASXCPDVEAQU-UHFFFAOYSA-N
Compound name
[3-(dimethylamino)-1-(4-nitrophenyl)propyl] phenyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1372 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14448 180.7
[M+Na]+ 367.12642 183.4
[M-H]- 343.12992 187.9
[M+NH4]+ 362.17102 192.5
[M+K]+ 383.10036 178.6
[M+H-H2O]+ 327.13446 175.8
[M+HCOO]- 389.13540 204.9
[M+CH3COO]- 403.15105 210.2
[M+Na-2H]- 365.11187 184.4
[M]+ 344.13665 182.7
[M]- 344.13775 182.7
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.