CID 38452

40374-16-1

Structural Information

Molecular Formula
C13H15NO5
SMILES
CCCC(=O)N(C)C(=O)OC1=CC=CC2=C1OCO2
InChI
InChI=1S/C13H15NO5/c1-3-5-11(15)14(2)13(16)19-10-7-4-6-9-12(10)18-8-17-9/h4,6-7H,3,5,8H2,1-2H3
InChIKey
MVGLHIJICQLVSH-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-4-yl N-butanoyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

265.09503 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.102306 159.6
[M+Na]+ 288.084248 165.8
[M-H]- 264.087754 166.6
[M+NH4]+ 283.128853 176.5
[M+K]+ 304.058188 168.2
[M+H-H2O]+ 248.092290 153.5
[M+HCOO]- 310.093231 181.1
[M+CH3COO]- 324.108881 199.4
[M+Na-2H]- 286.069696 163.8
[M]+ 265.09448142 165.5
[M]- 265.09557858 165.5
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