CID 3070774

1-propanamine, 3-((5-(4-chlorophenyl)-1h-pyrazol-3-yl)oxy)-n,n-dimethy-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C14H18ClN3O
SMILES
CN(C)CCCOC1=NNC(=C1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H18ClN3O/c1-18(2)8-3-9-19-14-10-13(16-17-14)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKey
VBYGLLJSBOALPZ-UHFFFAOYSA-N
Compound name
3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy]-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

279.11383 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.121106 164.2
[M+Na]+ 302.103048 172.0
[M-H]- 278.106554 168.1
[M+NH4]+ 297.147653 179.8
[M+K]+ 318.076988 167.1
[M+H-H2O]+ 262.111090 155.5
[M+HCOO]- 324.112031 182.2
[M+CH3COO]- 338.127681 200.9
[M+Na-2H]- 300.088496 166.9
[M]+ 279.11328142 167.9
[M]- 279.11437858 167.9
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