CID 21925021

Tert-butyl 4-(cyanomethyl)benzoate

Structural Information

Molecular Formula
C13H15NO2
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)CC#N
InChI
InChI=1S/C13H15NO2/c1-13(2,3)16-12(15)11-6-4-10(5-7-11)8-9-14/h4-7H,8H2,1-3H3
InChIKey
IQMNGBKFGGNJGF-UHFFFAOYSA-N
Compound name
tert-butyl 4-(cyanomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

217.11028 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 152.8
[M+Na]+ 240.09950 162.1
[M-H]- 216.10300 156.2
[M+NH4]+ 235.14410 169.8
[M+K]+ 256.07344 159.5
[M+H-H2O]+ 200.10754 140.7
[M+HCOO]- 262.10848 170.8
[M+CH3COO]- 276.12413 200.2
[M+Na-2H]- 238.08495 157.0
[M]+ 217.10973 150.1
[M]- 217.11083 150.1
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