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

24
Patents

159.06842 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 131.8
[M+Na]+ 182.05764 143.8
[M-H]- 158.06114 136.1
[M+NH4]+ 177.10224 151.4
[M+K]+ 198.03158 140.7
[M+H-H2O]+ 142.06568 120.4
[M+HCOO]- 204.06662 152.9
[M+CH3COO]- 218.08227 192.5
[M+Na-2H]- 180.04309 137.2
[M]+ 159.06787 128.8
[M]- 159.06897 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