CID 175736

Orthobenzoic acid, p-cyano-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol

Structural Information

Molecular Formula
C16H19NO3
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C16H19NO3/c1-14(2,3)15-9-18-16(19-10-15,20-11-15)13-6-4-12(8-17)5-7-13/h4-7H,9-11H2,1-3H3
InChIKey
SRTDSGMDDPOYGJ-UHFFFAOYSA-N
Compound name
4-(4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

273.1365 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 162.9
[M+Na]+ 296.12572 173.0
[M-H]- 272.12922 164.8
[M+NH4]+ 291.17032 181.7
[M+K]+ 312.09966 167.3
[M+H-H2O]+ 256.13376 150.7
[M+HCOO]- 318.13470 168.8
[M+CH3COO]- 332.15035 172.3
[M+Na-2H]- 294.11117 176.4
[M]+ 273.13595 163.0
[M]- 273.13705 163.0
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