CID 9849616

Surinabant

Structural Information

Molecular Formula
C23H23BrCl2N4O
SMILES
CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
InChIKey
HMXDWDSNPRNUKI-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

1243
Patents

520.0432 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.05048 212.6
[M+Na]+ 543.03242 222.6
[M-H]- 519.03592 222.3
[M+NH4]+ 538.07702 221.6
[M+K]+ 559.00636 207.1
[M+H-H2O]+ 503.04046 207.9
[M+HCOO]- 565.04140 217.8
[M+CH3COO]- 579.05705 221.3
[M+Na-2H]- 541.01787 210.0
[M]+ 520.04265 231.1
[M]- 520.04375 231.1
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