CID 404457

Nsc720663

Structural Information

Molecular Formula
C14H12N2O
SMILES
C1CCC(=C(C#N)C2=NC3=CC=CC=C3O2)C1
InChI
InChI=1S/C14H12N2O/c15-9-11(10-5-1-2-6-10)14-16-12-7-3-4-8-13(12)17-14/h3-4,7-8H,1-2,5-6H2
InChIKey
CLBDEDZIKDBZIA-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-yl)-2-cyclopentylideneacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

224.09496 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.10224 152.9
[M+Na]+ 247.08418 163.6
[M-H]- 223.08768 157.9
[M+NH4]+ 242.12878 170.4
[M+K]+ 263.05812 157.4
[M+H-H2O]+ 207.09222 138.9
[M+HCOO]- 269.09316 170.7
[M+CH3COO]- 283.10881 164.2
[M+Na-2H]- 245.06963 155.6
[M]+ 224.09441 147.2
[M]- 224.09551 147.2
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.