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

11
Patents

219.05316 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.060436 143.5
[M+Na]+ 242.042378 154.8
[M-H]- 218.045884 148.5
[M+NH4]+ 237.086983 160.4
[M+K]+ 258.016318 153.3
[M+H-H2O]+ 202.050420 131.5
[M+HCOO]- 264.051361 161.5
[M+CH3COO]- 278.067011 198.1
[M+Na-2H]- 240.027826 149.4
[M]+ 219.05261142 143.0
[M]- 219.05370858 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