CID 500478

3-(4-cyanophenyl)chromane-6-carbonitrile

Structural Information

Molecular Formula
C17H12N2O
SMILES
C1C(COC2=C1C=C(C=C2)C#N)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C17H12N2O/c18-9-12-1-4-14(5-2-12)16-8-15-7-13(10-19)3-6-17(15)20-11-16/h1-7,16H,8,11H2
InChIKey
RSSLFCUVCYAAAL-UHFFFAOYSA-N
Compound name
3-(4-cyanophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.09497 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10225 169.5
[M+Na]+ 283.08419 180.9
[M-H]- 259.08769 174.4
[M+NH4]+ 278.12879 180.2
[M+K]+ 299.05813 172.5
[M+H-H2O]+ 243.09223 153.5
[M+HCOO]- 305.09317 179.5
[M+CH3COO]- 319.10882 176.3
[M+Na-2H]- 281.06964 171.8
[M]+ 260.09442 160.5
[M]- 260.09552 160.5
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.