CID 10704083

Methyl 2-(6-cyano-2h-1,3-benzodioxol-5-yl)acetate

Structural Information

Molecular Formula
C11H9NO4
SMILES
COC(=O)CC1=CC2=C(C=C1C#N)OCO2
InChI
InChI=1S/C11H9NO4/c1-14-11(13)4-7-2-9-10(16-6-15-9)3-8(7)5-12/h2-3H,4,6H2,1H3
InChIKey
NITMGLDLDOPWQZ-UHFFFAOYSA-N
Compound name
methyl 2-(6-cyano-1,3-benzodioxol-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

219.05316 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06044 143.5
[M+Na]+ 242.04238 154.8
[M-H]- 218.04588 148.5
[M+NH4]+ 237.08698 160.4
[M+K]+ 258.01632 153.3
[M+H-H2O]+ 202.05042 131.5
[M+HCOO]- 264.05136 161.5
[M+CH3COO]- 278.06701 198.1
[M+Na-2H]- 240.02783 149.4
[M]+ 219.05261 143.0
[M]- 219.05371 143.0
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