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

15
Patents

271.10876 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11604 164.5
[M+Na]+ 294.09798 172.5
[M-H]- 270.10148 163.4
[M+NH4]+ 289.14258 180.2
[M+K]+ 310.07192 168.2
[M+H-H2O]+ 254.10602 157.6
[M+HCOO]- 316.10696 173.6
[M+CH3COO]- 330.12261 192.6
[M+Na-2H]- 292.08343 166.8
[M]+ 271.10821 165.2
[M]- 271.10931 165.2
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

patents stripe