CID 21783691

4-formyl-3,5-dimethylbenzonitrile

Structural Information

Molecular Formula
C10H9NO
SMILES
CC1=CC(=CC(=C1C=O)C)C#N
InChI
InChI=1S/C10H9NO/c1-7-3-9(5-11)4-8(2)10(7)6-12/h3-4,6H,1-2H3
InChIKey
AMPDZSUBLMJJHS-UHFFFAOYSA-N
Compound name
4-formyl-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

159.06842 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.075696 131.8
[M+Na]+ 182.057638 143.8
[M-H]- 158.061144 136.1
[M+NH4]+ 177.102243 151.4
[M+K]+ 198.031578 140.7
[M+H-H2O]+ 142.065680 120.4
[M+HCOO]- 204.066621 152.9
[M+CH3COO]- 218.082271 192.5
[M+Na-2H]- 180.043086 137.2
[M]+ 159.06787142 128.8
[M]- 159.06896858 128.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe