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]+ 301.165906 172.2
[M+Na]+ 323.147848 178.5
[M-H]- 299.151354 172.7
[M+NH4]+ 318.192453 183.5
[M+K]+ 339.121788 173.3
[M+H-H2O]+ 283.155890 162.0
[M+HCOO]- 345.156831 185.4
[M+CH3COO]- 359.172481 180.9
[M+Na-2H]- 321.133296 173.1
[M]+ 300.15808142 169.7
[M]- 300.15917858 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.