CID 22831877

745047-51-2

Structural Information

Molecular Formula
C15H21NO3
SMILES
CCCC(CCC)NC(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C15H21NO3/c1-3-5-12(6-4-2)16-15(17)11-7-8-13-14(9-11)19-10-18-13/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)
InChIKey
YOBNUUGTIXQSPD-UHFFFAOYSA-N
Compound name
N-heptan-4-yl-1,3-benzodioxole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

439
Patents

263.15213 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.15941 164.9
[M+Na]+ 286.14135 169.9
[M-H]- 262.14485 169.9
[M+NH4]+ 281.18595 181.3
[M+K]+ 302.11529 169.7
[M+H-H2O]+ 246.14939 158.6
[M+HCOO]- 308.15033 184.5
[M+CH3COO]- 322.16598 199.7
[M+Na-2H]- 284.12680 168.4
[M]+ 263.15158 168.1
[M]- 263.15268 168.1
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