CID 5476886

Stirimazole

Structural Information

Molecular Formula
C14H11N3O4
SMILES
C=CN1C(=CN=C1/C=C/C2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O4/c1-2-16-12(15-9-13(16)17(20)21)8-5-10-3-6-11(7-4-10)14(18)19/h2-9H,1H2,(H,18,19)/b8-5+
InChIKey
RBNZISNWCHORNF-VMPITWQZSA-N
Compound name
4-[(E)-2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

285.07495 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.082226 163.2
[M+Na]+ 308.064168 170.6
[M-H]- 284.067674 166.7
[M+NH4]+ 303.108773 176.2
[M+K]+ 324.038108 161.9
[M+H-H2O]+ 268.072210 159.5
[M+HCOO]- 330.073151 185.2
[M+CH3COO]- 344.088801 190.8
[M+Na-2H]- 306.049616 167.0
[M]+ 285.07440142 161.8
[M]- 285.07549858 161.8
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

No patent data available for this compound.