CID 76319

2978-58-7

Structural Information

Molecular Formula
C5H9N
SMILES
CC(C)(C#C)N
InChI
InChI=1S/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3
InChIKey
VUGCBIWQHSRQBZ-UHFFFAOYSA-N
Compound name
2-methylbut-3-yn-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1947
Patents

83.0735 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.080776 119.2
[M+Na]+ 106.06272 128.6
[M-H]- 82.066224 119.0
[M+NH4]+ 101.10732 140.3
[M+K]+ 122.03666 127.8
[M+H-H2O]+ 66.070760 109.5
[M+HCOO]- 128.07170 136.6
[M+CH3COO]- 142.08735 176.5
[M+Na-2H]- 104.04817 125.5
[M]+ 83.072951 112.1
[M]- 83.074049 112.1
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