CID 3072342

Brn 5443900

Structural Information

Molecular Formula
C12H17Cl2NO4
SMILES
COC1(C(=C(C(=O)C1(CC=C)Cl)Cl)NCCO)OC
InChI
InChI=1S/C12H17Cl2NO4/c1-4-5-11(14)10(17)8(13)9(15-6-7-16)12(11,18-2)19-3/h4,15-16H,1,5-7H2,2-3H3
InChIKey
AIYVPAUUTQYBEY-UHFFFAOYSA-N
Compound name
2,5-dichloro-3-(2-hydroxyethylamino)-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.05347 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.06075 159.2
[M+Na]+ 332.04269 169.7
[M-H]- 308.04619 161.7
[M+NH4]+ 327.08729 180.7
[M+K]+ 348.01663 164.1
[M+H-H2O]+ 292.05073 158.0
[M+HCOO]- 354.05167 173.3
[M+CH3COO]- 368.06732 201.7
[M+Na-2H]- 330.02814 162.3
[M]+ 309.05292 166.1
[M]- 309.05402 166.1
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.