CID 137649

2,4,6-trimethylbenzonitrile

Structural Information

Molecular Formula
C10H11N
SMILES
CC1=CC(=C(C(=C1)C)C#N)C
InChI
InChI=1S/C10H11N/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,1-3H3
InChIKey
SNIZBGQMWRHNDY-UHFFFAOYSA-N
Compound name
2,4,6-trimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

188
Patents

145.08914 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.096416 129.3
[M+Na]+ 168.078358 141.1
[M-H]- 144.081864 133.6
[M+NH4]+ 163.122963 149.5
[M+K]+ 184.052298 138.1
[M+H-H2O]+ 128.086400 118.1
[M+HCOO]- 190.087341 150.0
[M+CH3COO]- 204.102991 191.5
[M+Na-2H]- 166.063806 134.8
[M]+ 145.08859142 125.6
[M]- 145.08968858 125.6
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