CID 6113250

Tert-butyl 2-cyano-2-(1,2-dihydro-2-quinolylidene)acetate

Structural Information

Molecular Formula
C16H16N2O2
SMILES
CC(C)(C)OC(=O)/C(=C\1/C=CC2=CC=CC=C2N1)/C#N
InChI
InChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)12(10-17)14-9-8-11-6-4-5-7-13(11)18-14/h4-9,18H,1-3H3/b14-12-
InChIKey
ZVVGVUDETQKEBQ-OWBHPGMISA-N
Compound name
tert-butyl (2Z)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1212 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.128476 169.5
[M+Na]+ 291.110418 177.5
[M-H]- 267.113924 170.0
[M+NH4]+ 286.155023 183.0
[M+K]+ 307.084358 171.8
[M+H-H2O]+ 251.118460 156.2
[M+HCOO]- 313.119401 181.5
[M+CH3COO]- 327.135051 205.8
[M+Na-2H]- 289.095866 172.4
[M]+ 268.12065142 162.4
[M]- 268.12174858 162.4
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

No patent data available for this compound.