CID 54716

81217-10-9

Structural Information

Molecular Formula
C21H22IN3O2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C(C)C)C(=O)C3=CC(=CC=C3)I
InChI
InChI=1S/C21H22IN3O2/c1-14(2)24(20(26)16-9-8-10-17(22)13-16)19-15(3)23(4)25(21(19)27)18-11-6-5-7-12-18/h5-14H,1-4H3
InChIKey
FBDZDNSHYGOELZ-UHFFFAOYSA-N
Compound name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-iodo-N-propan-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.07568 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.08296 204.6
[M+Na]+ 498.06490 210.3
[M+NH4]+ 493.10950 206.3
[M+K]+ 514.03884 208.4
[M-H]- 474.06840 203.0
[M+Na-2H]- 496.05035 198.9
[M]+ 475.07513 203.9
[M]- 475.07623 203.9
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

No patent data available for this compound.