CID 6490990

1-boc-4-(2-formylphenyl)piperazine

Structural Information

Molecular Formula
C16H22N2O3
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC=C2C=O
InChI
InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-19/h4-7,12H,8-11H2,1-3H3
InChIKey
FGJACYJASSSXNJ-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2-formylphenyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

290.16306 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.17034 169.9
[M+Na]+ 313.15228 175.2
[M-H]- 289.15578 173.2
[M+NH4]+ 308.19688 182.6
[M+K]+ 329.12622 172.7
[M+H-H2O]+ 273.16032 161.2
[M+HCOO]- 335.16126 185.1
[M+CH3COO]- 349.17691 200.4
[M+Na-2H]- 311.13773 172.4
[M]+ 290.16251 168.8
[M]- 290.16361 168.8
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