CID 2125

Am251

Structural Information

Molecular Formula
C22H21Cl2IN4O
SMILES
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I
InChI
InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
InChIKey
BUZAJRPLUGXRAB-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1055
References

324
Patents

554.01373 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.02101 204.6
[M+Na]+ 577.00295 205.2
[M-H]- 553.00645 204.7
[M+NH4]+ 572.04755 207.8
[M+K]+ 592.97689 202.6
[M+H-H2O]+ 537.01099 189.5
[M+HCOO]- 599.01193 207.4
[M+CH3COO]- 613.02758 208.0
[M+Na-2H]- 574.98840 190.7
[M]+ 554.01318 202.0
[M]- 554.01428 202.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe