CID 53803945

3,3,4-trimethylpent-1-yne

Structural Information

Molecular Formula
C8H14
SMILES
CC(C)C(C)(C)C#C
InChI
InChI=1S/C8H14/c1-6-8(4,5)7(2)3/h1,7H,2-5H3
InChIKey
CBPKEZGAMKAZAI-UHFFFAOYSA-N
Compound name
3,3,4-trimethylpent-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

110.10955 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.116826 125.4
[M+Na]+ 133.098768 134.6
[M-H]- 109.102274 125.6
[M+NH4]+ 128.143373 146.2
[M+K]+ 149.072708 133.5
[M+H-H2O]+ 93.106810 115.9
[M+HCOO]- 155.107751 140.9
[M+CH3COO]- 169.123401 182.0
[M+Na-2H]- 131.084216 130.4
[M]+ 110.10900142 120.6
[M]- 110.11009858 120.6
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