CID 31355

Triisobutyl phosphate

Structural Information

Molecular Formula

C₁₂H₂₇O₄P

SMILES

CC(C)COP(=O)(OCC(C)C)OCC(C)C

InChI

InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3

InChIKey

HRKAMJBPFPHCSD-UHFFFAOYSA-N

Compound name

tris(2-methylpropyl) phosphate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 11
References: 3295
Patents: 266.1647 Da
Monoisotopic Mass: 3.5
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]+	267.17198	168.9
[M+Na]+	289.15392	173.2
[M-H]-	265.15742	167.3
[M+NH4]+	284.19852	186.2
[M+K]+	305.12786	174.3
[M+H-H2O]+	249.16196	161.4
[M+HCOO]-	311.16290	192.5
[M+CH3COO]-	325.17855	202.1
[M+Na-2H]-	287.13937	166.5
[M]+	266.16415	176.9
[M]-	266.16525	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe