CID 40697

53251-84-6

Structural Information

Molecular Formula
C19H31NO3
SMILES
CCCCOC(=O)C1=C(C=CC(=C1OCCN(C)C)C(C)C)C
InChI
InChI=1S/C19H31NO3/c1-7-8-12-23-19(21)17-15(4)9-10-16(14(2)3)18(17)22-13-11-20(5)6/h9-10,14H,7-8,11-13H2,1-6H3
InChIKey
FXZFKDKFRLPXDC-UHFFFAOYSA-N
Compound name
butyl 2-[2-(dimethylamino)ethoxy]-6-methyl-3-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.2304 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.23768 181.3
[M+Na]+ 344.21962 186.2
[M-H]- 320.22312 185.7
[M+NH4]+ 339.26422 196.6
[M+K]+ 360.19356 185.4
[M+H-H2O]+ 304.22766 173.7
[M+HCOO]- 366.22860 202.9
[M+CH3COO]- 380.24425 219.5
[M+Na-2H]- 342.20507 179.2
[M]+ 321.22985 188.9
[M]- 321.23095 188.9
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

No patent data available for this compound.