CID 57470525

3-(2-methylpropoxy)prop-1-yne

Structural Information

Molecular Formula
C7H12O
SMILES
CC(C)COCC#C
InChI
InChI=1S/C7H12O/c1-4-5-8-6-7(2)3/h1,7H,5-6H2,2-3H3
InChIKey
AVUQTGFHAOTVMS-UHFFFAOYSA-N
Compound name
2-methyl-1-prop-2-ynoxypropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

112.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 121.3
[M+Na]+ 135.07803 130.5
[M-H]- 111.08153 121.2
[M+NH4]+ 130.12263 141.9
[M+K]+ 151.05197 129.7
[M+H-H2O]+ 95.086070 111.2
[M+HCOO]- 157.08701 138.8
[M+CH3COO]- 171.10266 180.7
[M+Na-2H]- 133.06348 126.5
[M]+ 112.08826 117.9
[M]- 112.08936 117.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.