CID 5272632

Benzonitrile, 4-(6-chloro-3,4-dihydro-2h-1-benzopyran-2-yl)-

Structural Information

Molecular Formula
C16H12ClNO
SMILES
C1CC2=C(C=CC(=C2)Cl)OC1C3=CC=C(C=C3)C#N
InChI
InChI=1S/C16H12ClNO/c17-14-6-8-16-13(9-14)5-7-15(19-16)12-3-1-11(10-18)2-4-12/h1-4,6,8-9,15H,5,7H2
InChIKey
BORVVVOHURDDFA-UHFFFAOYSA-N
Compound name
4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

269.06073 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.068006 161.8
[M+Na]+ 292.049948 173.9
[M-H]- 268.053454 168.2
[M+NH4]+ 287.094553 177.2
[M+K]+ 308.023888 165.6
[M+H-H2O]+ 252.057990 148.8
[M+HCOO]- 314.058931 174.4
[M+CH3COO]- 328.074581 172.7
[M+Na-2H]- 290.035396 167.2
[M]+ 269.06018142 157.6
[M]- 269.06127858 157.6
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