CID 141522562

Schembl24187289

Structural Information

Molecular Formula
C17H21N3O3
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C#N)C=O
InChI
InChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)20-8-6-19(7-9-20)15-5-4-13(11-18)10-14(15)12-21/h4-5,10,12H,6-9H2,1-3H3
InChIKey
JKDCTECBKXXVEY-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-cyano-2-formylphenyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

315.1583 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.16558 174.9
[M+Na]+ 338.14752 182.3
[M-H]- 314.15102 177.0
[M+NH4]+ 333.19212 185.1
[M+K]+ 354.12146 178.5
[M+H-H2O]+ 298.15556 159.6
[M+HCOO]- 360.15650 186.6
[M+CH3COO]- 374.17215 215.6
[M+Na-2H]- 336.13297 175.8
[M]+ 315.15775 169.0
[M]- 315.15885 169.0
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