CID 145869409

3-methyl-4-(propan-2-yloxy)but-1-yne

Structural Information

Molecular Formula
C8H14O
SMILES
CC(C)OCC(C)C#C
InChI
InChI=1S/C8H14O/c1-5-8(4)6-9-7(2)3/h1,7-8H,6H2,2-4H3
InChIKey
XFIKCGNYXVSOGH-UHFFFAOYSA-N
Compound name
3-methyl-4-propan-2-yloxybut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

126.10446 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 126.4
[M+Na]+ 149.09368 135.0
[M-H]- 125.09718 126.2
[M+NH4]+ 144.13828 146.4
[M+K]+ 165.06762 134.3
[M+H-H2O]+ 109.10172 116.1
[M+HCOO]- 171.10266 142.7
[M+CH3COO]- 185.11831 184.1
[M+Na-2H]- 147.07913 129.9
[M]+ 126.10391 122.7
[M]- 126.10501 122.7
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.