CID 75481895

2-(7-chloro-2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)acetonitrile

Structural Information

Molecular Formula
C12H12ClNO
SMILES
CC1(CC2=C(O1)C(=CC(=C2)CC#N)Cl)C
InChI
InChI=1S/C12H12ClNO/c1-12(2)7-9-5-8(3-4-14)6-10(13)11(9)15-12/h5-6H,3,7H2,1-2H3
InChIKey
JCMMQOYEWSTLQI-UHFFFAOYSA-N
Compound name
2-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.06075 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06803 147.0
[M+Na]+ 244.04997 161.0
[M-H]- 220.05347 152.1
[M+NH4]+ 239.09457 168.4
[M+K]+ 260.02391 154.3
[M+H-H2O]+ 204.05801 136.7
[M+HCOO]- 266.05895 161.7
[M+CH3COO]- 280.07460 199.5
[M+Na-2H]- 242.03542 152.5
[M]+ 221.06020 146.1
[M]- 221.06130 146.1
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.