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

8
Patents

175.06332 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.070596 133.0
[M+Na]+ 198.052538 144.5
[M-H]- 174.056044 138.2
[M+NH4]+ 193.097143 151.8
[M+K]+ 214.026478 142.0
[M+H-H2O]+ 158.060580 121.2
[M+HCOO]- 220.061521 149.9
[M+CH3COO]- 234.077171 146.0
[M+Na-2H]- 196.037986 143.5
[M]+ 175.06277142 129.1
[M]- 175.06386858 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