CID 5289419

Su9516

Structural Information

Molecular Formula
C13H11N3O2
SMILES
COC1=CC\2=C(C=C1)NC(=O)/C2=C\C3=CN=CN3
InChI
InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
InChIKey
QNUKRWAIZMBVCU-WCIBSUBMSA-N
Compound name
(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

49
References

153
Patents

241.08513 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.092406 154.1
[M+Na]+ 264.074348 163.7
[M-H]- 240.077854 156.1
[M+NH4]+ 259.118953 171.0
[M+K]+ 280.048288 158.0
[M+H-H2O]+ 224.082390 146.4
[M+HCOO]- 286.083331 172.7
[M+CH3COO]- 300.098981 165.7
[M+Na-2H]- 262.059796 156.0
[M]+ 241.08458142 152.3
[M]- 241.08567858 152.3
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