CID 138039615

Tert-butyl 4-(4-iodo-3-methyl-1h-pyrazol-5-yl)piperazine-1-carboxylate

Structural Information

Molecular Formula
C13H21IN4O2
SMILES
CC1=C(C(=NN1)N2CCN(CC2)C(=O)OC(C)(C)C)I
InChI
InChI=1S/C13H21IN4O2/c1-9-10(14)11(16-15-9)17-5-7-18(8-6-17)12(19)20-13(2,3)4/h5-8H2,1-4H3,(H,15,16)
InChIKey
OWLRCXDCFRJIFS-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-iodo-5-methyl-1H-pyrazol-3-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.07092 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.07820 172.3
[M+Na]+ 415.06014 171.9
[M-H]- 391.06364 165.6
[M+NH4]+ 410.10474 179.7
[M+K]+ 431.03408 174.8
[M+H-H2O]+ 375.06818 160.4
[M+HCOO]- 437.06912 180.1
[M+CH3COO]- 451.08477 204.9
[M+Na-2H]- 413.04559 161.0
[M]+ 392.07037 167.5
[M]- 392.07147 167.5
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.