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

11
Patents

269.06073 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06801 161.8
[M+Na]+ 292.04995 173.9
[M-H]- 268.05345 168.2
[M+NH4]+ 287.09455 177.2
[M+K]+ 308.02389 165.6
[M+H-H2O]+ 252.05799 148.8
[M+HCOO]- 314.05893 174.4
[M+CH3COO]- 328.07458 172.7
[M+Na-2H]- 290.03540 167.2
[M]+ 269.06018 157.6
[M]- 269.06128 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