CID 43436620

91639-96-2

Structural Information

Molecular Formula
C12H15NO
SMILES
CC(C)(C)C1=CC=C(C=C1)C(C#N)O
InChI
InChI=1S/C12H15NO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11,14H,1-3H3
InChIKey
IDVNRVASEIMNBY-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)-2-hydroxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

189.11537 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.12265 147.7
[M+Na]+ 212.10459 156.7
[M-H]- 188.10809 150.0
[M+NH4]+ 207.14919 165.1
[M+K]+ 228.07853 153.7
[M+H-H2O]+ 172.11263 136.2
[M+HCOO]- 234.11357 164.3
[M+CH3COO]- 248.12922 194.7
[M+Na-2H]- 210.09004 151.9
[M]+ 189.11482 142.3
[M]- 189.11592 142.3
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

patents stripe