CID 3019994

Heptyl 4-(dimethylamino)benzoate

Structural Information

Molecular Formula
C16H25NO2
SMILES
CCCCCCCOC(=O)C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C16H25NO2/c1-4-5-6-7-8-13-19-16(18)14-9-11-15(12-10-14)17(2)3/h9-12H,4-8,13H2,1-3H3
InChIKey
IMNGOUVKEPRZHR-UHFFFAOYSA-N
Compound name
heptyl 4-(dimethylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

263.18854 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.195816 165.9
[M+Na]+ 286.177758 170.6
[M-H]- 262.181264 170.1
[M+NH4]+ 281.222363 183.1
[M+K]+ 302.151698 169.2
[M+H-H2O]+ 246.185800 158.4
[M+HCOO]- 308.186741 189.3
[M+CH3COO]- 322.202391 205.2
[M+Na-2H]- 284.163206 167.9
[M]+ 263.18799142 170.7
[M]- 263.18908858 170.7
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