CID 138402783

1333488-95-1

Structural Information

Molecular Formula
C12H7F2NO4
SMILES
COC(=O)/C(=C/C1=C2C(=CC=C1)OC(O2)(F)F)/C#N
InChI
InChI=1S/C12H7F2NO4/c1-17-11(16)8(6-15)5-7-3-2-4-9-10(7)19-12(13,14)18-9/h2-5H,1H3/b8-5+
InChIKey
CDKRRBYJCYFHFJ-VMPITWQZSA-N
Compound name
methyl (E)-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.0343 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.04158 151.3
[M+Na]+ 290.02352 163.3
[M-H]- 266.02702 154.0
[M+NH4]+ 285.06812 168.1
[M+K]+ 305.99746 160.3
[M+H-H2O]+ 250.03156 138.3
[M+HCOO]- 312.03250 166.4
[M+CH3COO]- 326.04815 204.7
[M+Na-2H]- 288.00897 155.7
[M]+ 267.03375 148.1
[M]- 267.03485 148.1
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

No patent data available for this compound.