CID 6481543

2-benzoxazoleacetonitrile, a-cycloheptylidene-

Structural Information

Molecular Formula
C16H16N2O
SMILES
C1CCCC(=C(C#N)C2=NC3=CC=CC=C3O2)CC1
InChI
InChI=1S/C16H16N2O/c17-11-13(12-7-3-1-2-4-8-12)16-18-14-9-5-6-10-15(14)19-16/h5-6,9-10H,1-4,7-8H2
InChIKey
NRCUCZNNCRWNTH-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-yl)-2-cycloheptylideneacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.12627 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.13355 158.7
[M+Na]+ 275.11549 166.6
[M-H]- 251.11899 164.2
[M+NH4]+ 270.16009 172.6
[M+K]+ 291.08943 163.4
[M+H-H2O]+ 235.12353 145.2
[M+HCOO]- 297.12447 173.5
[M+CH3COO]- 311.14012 168.2
[M+Na-2H]- 273.10094 161.7
[M]+ 252.12572 149.2
[M]- 252.12682 149.2
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.