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]+ 286.08223 163.2
[M+Na]+ 308.06417 170.6
[M-H]- 284.06767 166.7
[M+NH4]+ 303.10877 176.2
[M+K]+ 324.03811 161.9
[M+H-H2O]+ 268.07221 159.5
[M+HCOO]- 330.07315 185.2
[M+CH3COO]- 344.08880 190.8
[M+Na-2H]- 306.04962 167.0
[M]+ 285.07440 161.8
[M]- 285.07550 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.