CID 216801

Mls000089950

Structural Information

Molecular Formula
C14H18N3O4
SMILES
CC(=O)NC1=C[N+](=NO1)CCC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C14H17N3O4/c1-10(18)15-14-9-17(16-21-14)7-6-11-4-5-12(19-2)13(8-11)20-3/h4-5,8-9H,6-7H2,1-3H3/p+1
InChIKey
KMOUADCWLYFJQG-UHFFFAOYSA-O
Compound name
N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

292.12973 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13701 167.3
[M+Na]+ 315.11895 175.1
[M-H]- 291.12245 173.0
[M+NH4]+ 310.16355 180.1
[M+K]+ 331.09289 168.6
[M+H-H2O]+ 275.12699 161.1
[M+HCOO]- 337.12793 189.6
[M+CH3COO]- 351.14358 196.3
[M+Na-2H]- 313.10440 173.4
[M]+ 292.12918 172.0
[M]- 292.13028 172.0
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