CID 13035182

2-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonitrile

Structural Information

Molecular Formula
C10H9NO2
SMILES
CC1(COC2=CC=CC=C2O1)C#N
InChI
InChI=1S/C10H9NO2/c1-10(6-11)7-12-8-4-2-3-5-9(8)13-10/h2-5H,7H2,1H3
InChIKey
LIPVUQGTRBXINU-UHFFFAOYSA-N
Compound name
3-methyl-2H-1,4-benzodioxine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

175.06332 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 133.0
[M+Na]+ 198.05254 144.5
[M-H]- 174.05604 138.2
[M+NH4]+ 193.09714 151.8
[M+K]+ 214.02648 142.0
[M+H-H2O]+ 158.06058 121.2
[M+HCOO]- 220.06152 149.9
[M+CH3COO]- 234.07717 146.0
[M+Na-2H]- 196.03799 143.5
[M]+ 175.06277 129.1
[M]- 175.06387 129.1
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

patents stripe