CID 77883

4-tert-butylbenzonitrile

Structural Information

Molecular Formula
C11H13N
SMILES
CC(C)(C)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
InChIKey
IIZURLNRIMKEDL-UHFFFAOYSA-N
Compound name
4-tert-butylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1388
Patents

159.1048 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.11208 136.7
[M+Na]+ 182.09402 149.4
[M+NH4]+ 177.13862 142.5
[M+K]+ 198.06796 139.7
[M-H]- 158.09752 131.9
[M+Na-2H]- 180.07947 141.8
[M]+ 159.10425 136.5
[M]- 159.10535 136.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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