CID 500481

4-chroman-2-ylbenzonitrile

Structural Information

Molecular Formula
C16H13NO
SMILES
C1CC2=CC=CC=C2OC1C3=CC=C(C=C3)C#N
InChI
InChI=1S/C16H13NO/c17-11-12-5-7-14(8-6-12)16-10-9-13-3-1-2-4-15(13)18-16/h1-8,16H,9-10H2
InChIKey
FGQGOAISYSZIPE-UHFFFAOYSA-N
Compound name
4-(3,4-dihydro-2H-chromen-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.09972 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.10700 154.7
[M+Na]+ 258.08894 165.1
[M-H]- 234.09244 160.9
[M+NH4]+ 253.13354 170.2
[M+K]+ 274.06288 158.3
[M+H-H2O]+ 218.09698 140.9
[M+HCOO]- 280.09792 171.3
[M+CH3COO]- 294.11357 165.6
[M+Na-2H]- 256.07439 161.2
[M]+ 235.09917 148.0
[M]- 235.10027 148.0
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

No patent data available for this compound.