CID 91936940

Nitracaine

Structural Information

Molecular Formula
C16H24N2O4
SMILES
CCN(CC)CC(C)(C)COC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C16H24N2O4/c1-5-17(6-2)11-16(3,4)12-22-15(19)13-7-9-14(10-8-13)18(20)21/h7-10H,5-6,11-12H2,1-4H3
InChIKey
SPTIETJWCCCJSE-UHFFFAOYSA-N
Compound name
[3-(diethylamino)-2,2-dimethylpropyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

308.1736 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.180876 173.8
[M+Na]+ 331.162818 177.6
[M-H]- 307.166324 178.2
[M+NH4]+ 326.207423 188.2
[M+K]+ 347.136758 173.1
[M+H-H2O]+ 291.170860 171.2
[M+HCOO]- 353.171801 196.8
[M+CH3COO]- 367.187451 206.5
[M+Na-2H]- 329.148266 178.4
[M]+ 308.17305142 176.8
[M]- 308.17414858 176.8
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

patents stripe