CID 72942805

2-(4-formylphenyl)-2-methylpropanenitrile

Structural Information

Molecular Formula
C11H11NO
SMILES
CC(C)(C#N)C1=CC=C(C=C1)C=O
InChI
InChI=1S/C11H11NO/c1-11(2,8-12)10-5-3-9(7-13)4-6-10/h3-7H,1-2H3
InChIKey
UNFSWHAXPWPHPR-UHFFFAOYSA-N
Compound name
2-(4-formylphenyl)-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

173.08406 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09134 140.8
[M+Na]+ 196.07328 151.1
[M-H]- 172.07678 144.5
[M+NH4]+ 191.11788 159.4
[M+K]+ 212.04722 148.0
[M+H-H2O]+ 156.08132 129.1
[M+HCOO]- 218.08226 160.1
[M+CH3COO]- 232.09791 193.4
[M+Na-2H]- 194.05873 147.1
[M]+ 173.08351 136.9
[M]- 173.08461 136.9
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