CID 12044

Isopropyl isobutyrate

Structural Information

Molecular Formula
C7H14O2
SMILES
CC(C)C(=O)OC(C)C
InChI
InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3
InChIKey
WVRPFQGZHKZCEB-UHFFFAOYSA-N
Compound name
propan-2-yl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

3325
Patents

130.09938 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.10666 128.6
[M+Na]+ 153.08860 138.2
[M+NH4]+ 148.13320 136.2
[M+K]+ 169.06254 134.4
[M-H]- 129.09210 127.4
[M+Na-2H]- 151.07405 131.4
[M]+ 130.09883 129.4
[M]- 130.09993 129.4
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