CID 64240463

2-(3,4-dihydro-1h-2-benzopyran-1-yl)acetonitrile

Structural Information

Molecular Formula
C11H11NO
SMILES
C1COC(C2=CC=CC=C21)CC#N
InChI
InChI=1S/C11H11NO/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-4,11H,5-6,8H2
InChIKey
BCDUGJGMPGSWGG-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-1H-isochromen-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.08406 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09134 135.1
[M+Na]+ 196.07328 145.0
[M-H]- 172.07678 139.2
[M+NH4]+ 191.11788 153.2
[M+K]+ 212.04722 141.0
[M+H-H2O]+ 156.08132 122.9
[M+HCOO]- 218.08226 152.3
[M+CH3COO]- 232.09791 147.2
[M+Na-2H]- 194.05873 143.2
[M]+ 173.08351 129.2
[M]- 173.08461 129.2
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