CID 88836

21245-01-2

Structural Information

Molecular Formula
C14H21NO2
SMILES
CC(C)CCOC(=O)C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3
InChIKey
OFSAUHSCHWRZKM-UHFFFAOYSA-N
Compound name
3-methylbutyl 4-(dimethylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

14554
Patents

235.15723 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.16451 156.1
[M+Na]+ 258.14645 166.8
[M+NH4]+ 253.19105 163.6
[M+K]+ 274.12039 161.2
[M-H]- 234.14995 158.3
[M+Na-2H]- 256.13190 161.6
[M]+ 235.15668 158.1
[M]- 235.15778 158.1
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