CID 24706394

2-(2-methylpropoxy)benzonitrile

Structural Information

Molecular Formula
C11H13NO
SMILES
CC(C)COC1=CC=CC=C1C#N
InChI
InChI=1S/C11H13NO/c1-9(2)8-13-11-6-4-3-5-10(11)7-12/h3-6,9H,8H2,1-2H3
InChIKey
XFQVUWGQZLJGJQ-UHFFFAOYSA-N
Compound name
2-(2-methylpropoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

175.09972 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.106996 138.7
[M+Na]+ 198.088938 148.2
[M-H]- 174.092444 142.0
[M+NH4]+ 193.133543 157.1
[M+K]+ 214.062878 145.5
[M+H-H2O]+ 158.096980 126.5
[M+HCOO]- 220.097921 158.4
[M+CH3COO]- 234.113571 194.7
[M+Na-2H]- 196.074386 143.6
[M]+ 175.09917142 135.3
[M]- 175.10026858 135.3
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