CID 102654

1606-79-7

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC(COCC#CCO)O

InChI

InChI=1S/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3

InChIKey

GFDLMAQAFYECMB-UHFFFAOYSA-N

Compound name

4-(2-hydroxypropoxy)but-2-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 155
Patents: 144.07864 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]+	145.085916	130.0
[M+Na]+	167.067858	138.4
[M-H]-	143.071364	127.3
[M+NH4]+	162.112463	148.1
[M+K]+	183.041798	136.9
[M+H-H2O]+	127.075900	119.8
[M+HCOO]-	189.076841	145.1
[M+CH3COO]-	203.092491	178.1
[M+Na-2H]-	165.053306	133.9
[M]+	144.07809142	125.5
[M]-	144.07918858	125.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe