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

24
Patents

175.09972 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.10700 138.7
[M+Na]+ 198.08894 148.2
[M-H]- 174.09244 142.0
[M+NH4]+ 193.13354 157.1
[M+K]+ 214.06288 145.5
[M+H-H2O]+ 158.09698 126.5
[M+HCOO]- 220.09792 158.4
[M+CH3COO]- 234.11357 194.7
[M+Na-2H]- 196.07439 143.6
[M]+ 175.09917 135.3
[M]- 175.10027 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