CID 172393444

Schembl31137389

Structural Information

Molecular Formula
C7H7N
SMILES
C#CC1(CC1)CC#N
InChI
InChI=1S/C7H7N/c1-2-7(3-4-7)5-6-8/h1H,3-5H2
InChIKey
PUWZAAUOGGSUEX-UHFFFAOYSA-N
Compound name
2-(1-ethynylcyclopropyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

105.057846 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 106.065122 130.5
[M+Na]+ 128.047064 148.8
[M-H]- 104.050570 138.1
[M+NH4]+ 123.091669 146.7
[M+K]+ 144.021004 141.1
[M+H-H2O]+ 88.055106 121.7
[M+HCOO]- 150.056047 145.2
[M+CH3COO]- 164.071697 205.0
[M+Na-2H]- 126.032512 138.0
[M]+ 105.05729742 127.5
[M]- 105.05839458 127.5
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