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

416
Patents

237.10011 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 151.8
[M+Na]+ 260.08933 158.1
[M-H]- 236.09283 155.6
[M+NH4]+ 255.13393 168.8
[M+K]+ 276.06327 153.1
[M+H-H2O]+ 220.09737 150.6
[M+HCOO]- 282.09831 174.7
[M+CH3COO]- 296.11396 186.2
[M+Na-2H]- 258.07478 158.7
[M]+ 237.09956 153.0
[M]- 237.10066 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