CID 27480

N,n-diethyl-1,3-benzodioxole-5-carboxamide

Structural Information

Molecular Formula
C12H15NO3
SMILES
CCN(CC)C(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C12H15NO3/c1-3-13(4-2)12(14)9-5-6-10-11(7-9)16-8-15-10/h5-7H,3-4,8H2,1-2H3
InChIKey
NZQNJNITDVCQRM-UHFFFAOYSA-N
Compound name
N,N-diethyl-1,3-benzodioxole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

221.1052 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.112476 150.0
[M+Na]+ 244.094418 156.7
[M-H]- 220.097924 156.9
[M+NH4]+ 239.139023 168.8
[M+K]+ 260.068358 158.2
[M+H-H2O]+ 204.102460 144.1
[M+HCOO]- 266.103401 172.2
[M+CH3COO]- 280.119051 193.2
[M+Na-2H]- 242.079866 155.6
[M]+ 221.10465142 154.0
[M]- 221.10574858 154.0
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