CID 615568

1611-07-0

Structural Information

Molecular Formula
C16H23NO
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC#N
InChI
InChI=1S/C16H23NO/c1-15(2,3)12-9-11(7-8-17)10-13(14(12)18)16(4,5)6/h9-10,18H,7H2,1-6H3
InChIKey
BEQZSRGZHCDMMH-UHFFFAOYSA-N
Compound name
2-(3,5-ditert-butyl-4-hydroxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

245.17796 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.18524 158.2
[M+Na]+ 268.16718 169.4
[M+NH4]+ 263.21178 162.2
[M+K]+ 284.14112 161.0
[M-H]- 244.17068 151.9
[M+Na-2H]- 266.15263 160.7
[M]+ 245.17741 157.4
[M]- 245.17851 157.4
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