CID 15544079

Ethyl 2-methyl-2-(4-nitrophenyl)propanoate

Structural Information

Molecular Formula
C12H15NO4
SMILES
CCOC(=O)C(C)(C)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H15NO4/c1-4-17-11(14)12(2,3)9-5-7-10(8-6-9)13(15)16/h5-8H,4H2,1-3H3
InChIKey
SEQTUSZKRDHNDC-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-2-(4-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

422
Patents

237.10011 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 151.8
[M+Na]+ 260.089328 158.1
[M-H]- 236.092834 155.6
[M+NH4]+ 255.133933 168.8
[M+K]+ 276.063268 153.1
[M+H-H2O]+ 220.097370 150.6
[M+HCOO]- 282.098311 174.7
[M+CH3COO]- 296.113961 186.2
[M+Na-2H]- 258.074776 158.7
[M]+ 237.09956142 153.0
[M]- 237.10065858 153.0
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

patents stripe