CID 6446414

1-(6-chloro-1,3-benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-one

Structural Information

Molecular Formula
C14H15ClO3
SMILES
CC(C)(C)C(=O)/C=C/C1=CC2=C(C=C1Cl)OCO2
InChI
InChI=1S/C14H15ClO3/c1-14(2,3)13(16)5-4-9-6-11-12(7-10(9)15)18-8-17-11/h4-7H,8H2,1-3H3/b5-4+
InChIKey
RMQRHQHIHVYGTO-SNAWJCMRSA-N
Compound name
(E)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.07098 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07826 160.5
[M+Na]+ 289.06020 169.7
[M-H]- 265.06370 166.4
[M+NH4]+ 284.10480 178.6
[M+K]+ 305.03414 167.4
[M+H-H2O]+ 249.06824 156.6
[M+HCOO]- 311.06918 174.5
[M+CH3COO]- 325.08483 194.7
[M+Na-2H]- 287.04565 165.3
[M]+ 266.07043 166.0
[M]- 266.07153 166.0
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

No patent data available for this compound.