CID 57249823

2,2-dimethylbut-3-ynenitrile

Structural Information

Molecular Formula
C6H7N
SMILES
CC(C)(C#C)C#N
InChI
InChI=1S/C6H7N/c1-4-6(2,3)5-7/h1H,2-3H3
InChIKey
LMTKJEFHIMVMCP-UHFFFAOYSA-N
Compound name
2,2-dimethylbut-3-ynenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

93.057846 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 94.065122 136.2
[M+Na]+ 116.047064 146.1
[M-H]- 92.050570 138.4
[M+NH4]+ 111.091669 151.9
[M+K]+ 132.021004 144.7
[M+H-H2O]+ 76.055106 123.4
[M+HCOO]- 138.056047 147.1
[M+CH3COO]- 152.071697 202.3
[M+Na-2H]- 114.032512 140.1
[M]+ 93.05729742 128.3
[M]- 93.05839458 128.3
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

patents stripe