CID 31528

3-methoxy-3-methyl-1-pentyne

Structural Information

Molecular Formula
C7H12O
SMILES
CCC(C)(C#C)OC
InChI
InChI=1S/C7H12O/c1-5-7(3,6-2)8-4/h1H,6H2,2-4H3
InChIKey
ADNAPRCXSGMYRO-UHFFFAOYSA-N
Compound name
3-methoxy-3-methylpent-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

112.08881 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 123.3
[M+Na]+ 135.07803 133.1
[M-H]- 111.08153 123.6
[M+NH4]+ 130.12263 144.1
[M+K]+ 151.05197 132.4
[M+H-H2O]+ 95.086070 113.8
[M+HCOO]- 157.08701 140.3
[M+CH3COO]- 171.10266 180.2
[M+Na-2H]- 133.06348 130.0
[M]+ 112.08826 120.1
[M]- 112.08936 120.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe