CID 201013

Ethyl 4-amino-3,5-dimethylbenzoate

Structural Information

Molecular Formula
C11H15NO2
SMILES
CCOC(=O)C1=CC(=C(C(=C1)C)N)C
InChI
InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7(2)10(12)8(3)6-9/h5-6H,4,12H2,1-3H3
InChIKey
GEMKGDSDLYAIRK-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3,5-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

193.11028 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.11756 142.1
[M+Na]+ 216.09950 150.7
[M-H]- 192.10300 146.0
[M+NH4]+ 211.14410 161.9
[M+K]+ 232.07344 148.9
[M+H-H2O]+ 176.10754 136.4
[M+HCOO]- 238.10848 166.1
[M+CH3COO]- 252.12413 188.4
[M+Na-2H]- 214.08495 145.1
[M]+ 193.10973 143.6
[M]- 193.11083 143.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe