CID 73697

1518-16-7

Structural Information

Molecular Formula
C12H4N4
SMILES
C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N
InChI
InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H
InChIKey
PCCVSPMFGIFTHU-UHFFFAOYSA-N
Compound name
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

250
References

35913
Patents

204.0436 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.05088 167.4
[M+Na]+ 227.03282 172.4
[M-H]- 203.03632 171.1
[M+NH4]+ 222.07742 171.2
[M+K]+ 243.00676 169.8
[M+H-H2O]+ 187.04086 159.0
[M+HCOO]- 249.04180 168.7
[M+CH3COO]- 263.05745 246.2
[M+Na-2H]- 225.01827 164.3
[M]+ 204.04305 161.6
[M]- 204.04415 161.6
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