CID 6560

Isobutanol

Structural Information

Molecular Formula

C₄H₁₀O

SMILES

CC(C)CO

InChI

InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

InChIKey

ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

Compound name

2-methylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 559
References: 79630
Patents: 74.073166 Da
Monoisotopic Mass: 0.8
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]+	75.080442	113.6
[M+Na]+	97.062384	121.0
[M-H]-	73.065890	113.0
[M+NH4]+	92.106989	137.4
[M+K]+	113.03632	121.5
[M+H-H2O]+	57.070426	110.1
[M+HCOO]-	119.07137	135.8
[M+CH3COO]-	133.08702	161.3
[M+Na-2H]-	95.047832	120.1
[M]+	74.072617	113.0
[M]-	74.073715	113.0

Literature stripe

literature stripe

Patent stripe

patents stripe