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

0
Patents

265.09503 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10231 159.6
[M+Na]+ 288.08425 165.8
[M-H]- 264.08775 166.6
[M+NH4]+ 283.12885 176.5
[M+K]+ 304.05819 168.2
[M+H-H2O]+ 248.09229 153.5
[M+HCOO]- 310.09323 181.1
[M+CH3COO]- 324.10888 199.4
[M+Na-2H]- 286.06970 163.8
[M]+ 265.09448 165.5
[M]- 265.09558 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