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
2
Annotation Hits

0
References

1438
Patents

159.1048 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.112076 138.5
[M+Na]+ 182.094018 148.7
[M-H]- 158.097524 142.2
[M+NH4]+ 177.138623 157.8
[M+K]+ 198.067958 145.7
[M+H-H2O]+ 142.102060 127.1
[M+HCOO]- 204.103001 157.5
[M+CH3COO]- 218.118651 191.9
[M+Na-2H]- 180.079466 144.9
[M]+ 159.10425142 133.9
[M]- 159.10534858 133.9
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

patents stripe