CID 2798662

Chembl378121

Structural Information

Molecular Formula
C15H18N4O5
SMILES
COC1=C(C(=C(C=C1)[N+](=O)[O-])OC)C(=O)NCCCN2C=CN=C2
InChI
InChI=1S/C15H18N4O5/c1-23-12-5-4-11(19(21)22)14(24-2)13(12)15(20)17-6-3-8-18-9-7-16-10-18/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,20)
InChIKey
MYVOMTWQWVVHBR-UHFFFAOYSA-N
Compound name
N-(3-imidazol-1-ylpropyl)-2,6-dimethoxy-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

334.12772 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.134996 174.7
[M+Na]+ 357.116938 180.1
[M-H]- 333.120444 179.3
[M+NH4]+ 352.161543 186.1
[M+K]+ 373.090878 173.9
[M+H-H2O]+ 317.124980 169.7
[M+HCOO]- 379.125921 198.6
[M+CH3COO]- 393.141571 205.3
[M+Na-2H]- 355.102386 179.5
[M]+ 334.12717142 177.4
[M]- 334.12826858 177.4
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

No patent data available for this compound.