CID 7915

Isopropyl acetate

Structural Information

Molecular Formula

C₅H₁₀O₂

SMILES

CC(C)OC(=O)C

InChI

InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3

InChIKey

JMMWKPVZQRWMSS-UHFFFAOYSA-N

Compound name

propan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 39
References: 97703
Patents: 102.06808 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	103.07536	118.9
[M+Na]+	125.05730	126.6
[M-H]-	101.06080	119.7
[M+NH4]+	120.10190	142.3
[M+K]+	141.03124	128.0
[M+H-H2O]+	85.065340	115.0
[M+HCOO]-	147.06628	141.9
[M+CH3COO]-	161.08193	168.2
[M+Na-2H]-	123.04275	124.2
[M]+	102.06753	120.7
[M]-	102.06863	120.7

Literature stripe

literature stripe

Patent stripe

patents stripe