CID 18764539

3-isopropyl-4-methylpentan-2-one

Structural Information

Molecular Formula
C9H18O
SMILES
CC(C)C(C(C)C)C(=O)C
InChI
InChI=1S/C9H18O/c1-6(2)9(7(3)4)8(5)10/h6-7,9H,1-5H3
InChIKey
YLJJHNOCQAERGL-UHFFFAOYSA-N
Compound name
4-methyl-3-propan-2-ylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

142.13577 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.14305 134.1
[M+Na]+ 165.12499 139.6
[M-H]- 141.12849 134.4
[M+NH4]+ 160.16959 155.7
[M+K]+ 181.09893 140.4
[M+H-H2O]+ 125.13303 129.8
[M+HCOO]- 187.13397 153.4
[M+CH3COO]- 201.14962 180.9
[M+Na-2H]- 163.11044 134.8
[M]+ 142.13522 134.7
[M]- 142.13632 134.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe