CID 3070783

3-(4-chlorophenyl)-5-(2-(1-pyrrolidinyl)ethoxy)-1h-pyrazole (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C15H18ClN3O
SMILES
C1CCN(C1)CCOC2=NNC(=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H18ClN3O/c16-13-5-3-12(4-6-13)14-11-15(18-17-14)20-10-9-19-7-1-2-8-19/h3-6,11H,1-2,7-10H2,(H,17,18)
InChIKey
XHTWDAUEMFBPBM-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethoxy)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.11383 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12111 167.4
[M+Na]+ 314.10305 174.5
[M-H]- 290.10655 171.4
[M+NH4]+ 309.14765 181.9
[M+K]+ 330.07699 168.4
[M+H-H2O]+ 274.11109 157.4
[M+HCOO]- 336.11203 181.3
[M+CH3COO]- 350.12768 177.5
[M+Na-2H]- 312.08850 166.9
[M]+ 291.11328 166.7
[M]- 291.11438 166.7
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.