CID 309266

3,3-dimethyl-1-pentyne

Structural Information

Molecular Formula
C7H12
SMILES
CCC(C)(C)C#C
InChI
InChI=1S/C7H12/c1-5-7(3,4)6-2/h1H,6H2,2-4H3
InChIKey
KQIIKSQUHGGYCU-UHFFFAOYSA-N
Compound name
3,3-dimethylpent-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

139
Patents

96.0939 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.101176 120.7
[M+Na]+ 119.08312 130.5
[M-H]- 95.086624 121.0
[M+NH4]+ 114.12772 142.1
[M+K]+ 135.05706 129.3
[M+H-H2O]+ 79.091160 111.4
[M+HCOO]- 141.09210 137.5
[M+CH3COO]- 155.10775 178.5
[M+Na-2H]- 117.06857 127.4
[M]+ 96.093351 116.2
[M]- 96.094449 116.2
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