CID 3013458

Schembl5556126

Structural Information

Molecular Formula
C16H21Cl2N3O
SMILES
CCC1=C(N(N=C1CCN)C(C)C)OC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C16H21Cl2N3O/c1-4-14-15(5-6-19)20-21(10(2)3)16(14)22-13-8-11(17)7-12(18)9-13/h7-10H,4-6,19H2,1-3H3
InChIKey
USHOTNKCDVAVNT-UHFFFAOYSA-N
Compound name
2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

341.10617 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11345 180.3
[M+Na]+ 364.09539 190.3
[M-H]- 340.09889 183.7
[M+NH4]+ 359.13999 194.6
[M+K]+ 380.06933 183.5
[M+H-H2O]+ 324.10343 172.6
[M+HCOO]- 386.10437 191.8
[M+CH3COO]- 400.12002 214.0
[M+Na-2H]- 362.08084 178.0
[M]+ 341.10562 185.9
[M]- 341.10672 185.9
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