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

10
Patents

217.11028 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 152.8
[M+Na]+ 240.099498 162.1
[M-H]- 216.103004 156.2
[M+NH4]+ 235.144103 169.8
[M+K]+ 256.073438 159.5
[M+H-H2O]+ 200.107540 140.7
[M+HCOO]- 262.108481 170.8
[M+CH3COO]- 276.124131 200.2
[M+Na-2H]- 238.084946 157.0
[M]+ 217.10973142 150.1
[M]- 217.11082858 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