CID 121055

1206-85-5

Structural Information

Molecular Formula
C12H9N3
SMILES
CC1=C(C(=C(C(=C1C#N)C)C#N)C)C#N
InChI
InChI=1S/C12H9N3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h1-3H3
InChIKey
WURVTDKUHZJPJX-UHFFFAOYSA-N
Compound name
2,4,6-trimethylbenzene-1,3,5-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

195.07965 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.086926 163.6
[M+Na]+ 218.068868 172.4
[M-H]- 194.072374 168.1
[M+NH4]+ 213.113473 171.8
[M+K]+ 234.042808 169.5
[M+H-H2O]+ 178.076910 151.3
[M+HCOO]- 240.077851 169.6
[M+CH3COO]- 254.093501 236.5
[M+Na-2H]- 216.054316 162.1
[M]+ 195.07910142 156.7
[M]- 195.08019858 156.7
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