CID 3069496

1-piperazinecarboxylic acid, 4-(1h-benzimidazol-4-yl)-, 2-methyl-2-propenyl ester

Structural Information

Molecular Formula
C16H20N4O2
SMILES
CC(=C)COC(=O)N1CCN(CC1)C2=CC=CC3=C2N=CN3
InChI
InChI=1S/C16H20N4O2/c1-12(2)10-22-16(21)20-8-6-19(7-9-20)14-5-3-4-13-15(14)18-11-17-13/h3-5,11H,1,6-10H2,2H3,(H,17,18)
InChIKey
XXMLYZCMMBRKIU-UHFFFAOYSA-N
Compound name
2-methylprop-2-enyl 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.15863 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16591 172.2
[M+Na]+ 323.14785 178.5
[M-H]- 299.15135 172.7
[M+NH4]+ 318.19245 183.5
[M+K]+ 339.12179 173.3
[M+H-H2O]+ 283.15589 162.0
[M+HCOO]- 345.15683 185.4
[M+CH3COO]- 359.17248 180.9
[M+Na-2H]- 321.13330 173.1
[M]+ 300.15808 169.7
[M]- 300.15918 169.7
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.