CID 96382

935-02-4

Structural Information

Molecular Formula
C9H5N
SMILES
C1=CC=C(C=C1)C#CC#N
InChI
InChI=1S/C9H5N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H
InChIKey
IYXVSRXFGYDNEV-UHFFFAOYSA-N
Compound name
3-phenylprop-2-ynenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

151
Patents

127.0422 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.049476 142.4
[M+Na]+ 150.031418 153.0
[M-H]- 126.034924 145.3
[M+NH4]+ 145.076023 156.8
[M+K]+ 166.005358 148.2
[M+H-H2O]+ 110.039460 128.2
[M+HCOO]- 172.040401 154.4
[M+CH3COO]- 186.056051 204.3
[M+Na-2H]- 148.016866 146.3
[M]+ 127.04165142 133.6
[M]- 127.04274858 133.6
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