CID 108756

4-tert-butyl-3-hydroxy-2,6-xylylacetonitrile

Structural Information

Molecular Formula
C14H19NO
SMILES
CC1=CC(=C(C(=C1CC#N)C)O)C(C)(C)C
InChI
InChI=1S/C14H19NO/c1-9-8-12(14(3,4)5)13(16)10(2)11(9)6-7-15/h8,16H,6H2,1-5H3
InChIKey
OUKJZHRCKQJXSU-UHFFFAOYSA-N
Compound name
2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

217.14667 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.15395 152.6
[M+Na]+ 240.13589 163.4
[M-H]- 216.13939 155.7
[M+NH4]+ 235.18049 169.9
[M+K]+ 256.10983 160.0
[M+H-H2O]+ 200.14393 141.5
[M+HCOO]- 262.14487 169.5
[M+CH3COO]- 276.16052 202.6
[M+Na-2H]- 238.12134 155.3
[M]+ 217.14612 149.6
[M]- 217.14722 149.6
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

No patent data available for this compound.