CID 12642371

50635-24-0

Structural Information

Molecular Formula
C12H15NO
SMILES
CC(C)(C)C1=CC=C(C=C1)OCC#N
InChI
InChI=1S/C12H15NO/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-7H,9H2,1-3H3
InChIKey
HZVAATCQZHQGJT-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenoxy)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

189.11537 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.12265 145.3
[M+Na]+ 212.10459 155.0
[M-H]- 188.10809 148.8
[M+NH4]+ 207.14919 163.4
[M+K]+ 228.07853 152.3
[M+H-H2O]+ 172.11263 133.4
[M+HCOO]- 234.11357 164.2
[M+CH3COO]- 248.12922 196.4
[M+Na-2H]- 210.09004 151.2
[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

literature stripe

Patent stripe

patents stripe