CID 3046984

1-propanamine, 3-((1,4-bis(4-chlorophenyl)-1h-pyrazol-3-yl)oxy)-n,n-dimethyl-, monomethanesulfonate

Structural Information

Molecular Formula
C20H21Cl2N3O
SMILES
CN(C)CCCOC1=NN(C=C1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H21Cl2N3O/c1-24(2)12-3-13-26-20-19(15-4-6-16(21)7-5-15)14-25(23-20)18-10-8-17(22)9-11-18/h4-11,14H,3,12-13H2,1-2H3
InChIKey
VXALBMAEDMXTSW-UHFFFAOYSA-N
Compound name
3-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.10617 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.11345 192.4
[M+Na]+ 412.09539 201.4
[M-H]- 388.09889 200.0
[M+NH4]+ 407.13999 204.7
[M+K]+ 428.06933 194.3
[M+H-H2O]+ 372.10343 182.0
[M+HCOO]- 434.10437 205.8
[M+CH3COO]- 448.12002 202.4
[M+Na-2H]- 410.08084 192.2
[M]+ 389.10562 199.5
[M]- 389.10672 199.5
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.