CID 5354612

5439-39-4

Structural Information

Molecular Formula
C12H8N2
SMILES
C1=CC=C(C=C1)/C=C/C=C(C#N)C#N
InChI
InChI=1S/C12H8N2/c13-9-12(10-14)8-4-7-11-5-2-1-3-6-11/h1-8H/b7-4+
InChIKey
BQOCYDLOAKZPQE-QPJJXVBHSA-N
Compound name
2-[(E)-3-phenylprop-2-enylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

180.06874 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.076016 157.4
[M+Na]+ 203.057958 166.8
[M-H]- 179.061464 160.6
[M+NH4]+ 198.102563 170.4
[M+K]+ 219.031898 161.7
[M+H-H2O]+ 163.066000 142.2
[M+HCOO]- 225.066941 169.7
[M+CH3COO]- 239.082591 213.8
[M+Na-2H]- 201.043406 159.3
[M]+ 180.06819142 148.4
[M]- 180.06928858 148.4
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