CID 1195

Isopentenyl pyrophosphate

Structural Information

Molecular Formula

C₅H₁₂O₇P₂

SMILES

CC(=C)CCOP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)

InChIKey

NUHSROFQTUXZQQ-UHFFFAOYSA-N

Compound name

3-methylbut-3-enyl phosphono hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1011
References: 20452
Patents: 246.00583 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]+	247.01311	153.8
[M+Na]+	268.99505	159.9
[M-H]-	244.99855	147.9
[M+NH4]+	264.03965	151.6
[M+K]+	284.96899	160.0
[M+H-H2O]+	229.00309	145.5
[M+HCOO]-	291.00403	169.2
[M+CH3COO]-	305.01968	184.1
[M+Na-2H]-	266.98050	155.4
[M]+	246.00528	158.2
[M]-	246.00638	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe