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

28
Patents

245.17796 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.185236 164.2
[M+Na]+ 268.167178 173.8
[M-H]- 244.170684 166.9
[M+NH4]+ 263.211783 180.4
[M+K]+ 284.141118 170.4
[M+H-H2O]+ 228.175220 153.1
[M+HCOO]- 290.176161 179.0
[M+CH3COO]- 304.191811 206.8
[M+Na-2H]- 266.152626 167.0
[M]+ 245.17741142 160.8
[M]- 245.17850858 160.8
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