CID 135452468

Einecs 262-054-3

Structural Information

Molecular Formula
C17H10N4O
SMILES
C1=CC2=C(NC(=C2C=C1)O)C(=C3N=C4C=CC=CC4=N3)C#N
InChI
InChI=1S/C17H10N4O/c18-9-12(16-19-13-7-3-4-8-14(13)20-16)15-10-5-1-2-6-11(10)17(22)21-15/h1-8,21-22H
InChIKey
UFNJRLCGPFEFCI-UHFFFAOYSA-N
Compound name
2-(benzimidazol-2-ylidene)-2-(3-hydroxy-2H-isoindol-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

286.08545 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09273 171.6
[M+Na]+ 309.07467 184.9
[M-H]- 285.07817 172.8
[M+NH4]+ 304.11927 185.2
[M+K]+ 325.04861 174.3
[M+H-H2O]+ 269.08271 156.1
[M+HCOO]- 331.08365 187.2
[M+CH3COO]- 345.09930 180.9
[M+Na-2H]- 307.06012 174.3
[M]+ 286.08490 167.0
[M]- 286.08600 167.0
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