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
2
Annotation Hits

0
References

6
Patents

286.08545 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.092726 171.6
[M+Na]+ 309.074668 184.9
[M-H]- 285.078174 172.8
[M+NH4]+ 304.119273 185.2
[M+K]+ 325.048608 174.3
[M+H-H2O]+ 269.082710 156.1
[M+HCOO]- 331.083651 187.2
[M+CH3COO]- 345.099301 180.9
[M+Na-2H]- 307.060116 174.3
[M]+ 286.08490142 167.0
[M]- 286.08599858 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