CID 82587

1,3,5-benzenetricarbonitrile

Structural Information

Molecular Formula
C9H3N3
SMILES
C1=C(C=C(C=C1C#N)C#N)C#N
InChI
InChI=1S/C9H3N3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H
InChIKey
SGLGUTWNGVJXPP-UHFFFAOYSA-N
Compound name
benzene-1,3,5-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

741
Patents

153.0327 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.039976 160.3
[M+Na]+ 176.021918 168.8
[M-H]- 152.025424 164.5
[M+NH4]+ 171.066523 168.7
[M+K]+ 191.995858 165.6
[M+H-H2O]+ 136.029960 147.7
[M+HCOO]- 198.030901 166.5
[M+CH3COO]- 212.046551 231.9
[M+Na-2H]- 174.007366 160.0
[M]+ 153.03215142 152.6
[M]- 153.03324858 152.6
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