CID 2063293

39528-62-6

Structural Information

Molecular Formula
C13H15NO
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CC#N
InChI
InChI=1S/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7H,8H2,1-3H3
InChIKey
LKZFEKFWLCDIBF-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

201.11537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.122646 149.9
[M+Na]+ 224.104588 159.3
[M-H]- 200.108094 153.4
[M+NH4]+ 219.149193 167.5
[M+K]+ 240.078528 156.1
[M+H-H2O]+ 184.112630 138.0
[M+HCOO]- 246.113571 167.7
[M+CH3COO]- 260.129221 199.0
[M+Na-2H]- 222.090036 154.1
[M]+ 201.11482142 146.0
[M]- 201.11591858 146.0
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