CID 11299930

Butyl 2-methyl-4,4,4-trichlorobut-2-enoate

Structural Information

Molecular Formula
C9H13Cl3O2
SMILES
CCCCOC(=O)/C(=C/C(Cl)(Cl)Cl)/C
InChI
InChI=1S/C9H13Cl3O2/c1-3-4-5-14-8(13)7(2)6-9(10,11)12/h6H,3-5H2,1-2H3/b7-6+
InChIKey
YKQFRTQUUWZPEP-VOTSOKGWSA-N
Compound name
butyl (E)-4,4,4-trichloro-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

257.9981 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.00538 151.9
[M+Na]+ 280.98732 159.9
[M-H]- 256.99082 150.9
[M+NH4]+ 276.03192 170.4
[M+K]+ 296.96126 154.8
[M+H-H2O]+ 240.99536 150.2
[M+HCOO]- 302.99630 157.5
[M+CH3COO]- 317.01195 192.2
[M+Na-2H]- 278.97277 153.8
[M]+ 257.99755 156.4
[M]- 257.99865 156.4
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