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]+ 174.091336 135.1
[M+Na]+ 196.073278 145.0
[M-H]- 172.076784 139.2
[M+NH4]+ 191.117883 153.2
[M+K]+ 212.047218 141.0
[M+H-H2O]+ 156.081320 122.9
[M+HCOO]- 218.082261 152.3
[M+CH3COO]- 232.097911 147.2
[M+Na-2H]- 194.058726 143.2
[M]+ 173.08351142 129.2
[M]- 173.08460858 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