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

14
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

literature stripe

Patent stripe

patents stripe