CID 137759

2,4,6-trimethylbenzonitrile n-oxide

Structural Information

Molecular Formula
C10H11NO
SMILES
CC1=CC(=C(C(=C1)C)C#[N+][O-])C
InChI
InChI=1S/C10H11NO/c1-7-4-8(2)10(6-11-12)9(3)5-7/h4-5H,1-3H3
InChIKey
ZILPALOUYKHPKI-UHFFFAOYSA-N
Compound name
2,4,6-trimethylbenzonitrile oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

161.08406 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.09134 137.5
[M+Na]+ 184.07328 148.9
[M-H]- 160.07678 140.5
[M+NH4]+ 179.11788 156.3
[M+K]+ 200.04722 141.4
[M+H-H2O]+ 144.08132 130.8
[M+HCOO]- 206.08226 157.6
[M+CH3COO]- 220.09791 183.9
[M+Na-2H]- 182.05873 143.6
[M]+ 161.08351 131.9
[M]- 161.08461 131.9
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