CID 126651211

2309469-42-7

Structural Information

Molecular Formula

C₁₂H₁₈ClN₃O₂

SMILES

CC(C)(C)OC(=O)N1CCC2=C(C1)C(=NN2)CCl

InChI

InChI=1S/C12H18ClN3O2/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)10(6-13)15-14-9/h4-7H2,1-3H3,(H,14,15)

InChIKey

YSJWRYDCVIEERH-UHFFFAOYSA-N

Compound name

tert-butyl 3-(chloromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 271.10876 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.116036	164.5
[M+Na]+	294.097978	172.5
[M-H]-	270.101484	163.4
[M+NH4]+	289.142583	180.2
[M+K]+	310.071918	168.2
[M+H-H2O]+	254.106020	157.6
[M+HCOO]-	316.106961	173.6
[M+CH3COO]-	330.122611	192.6
[M+Na-2H]-	292.083426	166.8
[M]+	271.10821142	165.2
[M]-	271.10930858	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe