CID 3069497

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

Structural Information

Molecular Formula
C16H22N4O2
SMILES
CC(C)COC(=O)N1CCN(CC1)C2=CC=CC3=C2N=CN3
InChI
InChI=1S/C16H22N4O2/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/h3-5,11-12H,6-10H2,1-2H3,(H,17,18)
InChIKey
YBEBRVPVGSFFGR-UHFFFAOYSA-N
Compound name
2-methylpropyl 4-(1H-benzimidazol-4-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1743 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.18158 173.0
[M+Na]+ 325.16352 179.0
[M-H]- 301.16702 173.5
[M+NH4]+ 320.20812 184.4
[M+K]+ 341.13746 174.5
[M+H-H2O]+ 285.17156 162.8
[M+HCOO]- 347.17250 186.1
[M+CH3COO]- 361.18815 181.6
[M+Na-2H]- 323.14897 174.0
[M]+ 302.17375 171.2
[M]- 302.17485 171.2
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.