CID 3067304

P-toluamide, n-antipyrinyl-3-iodo-

Structural Information

Molecular Formula
C19H18IN3O2
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)I
InChI
InChI=1S/C19H18IN3O2/c1-12-9-10-14(11-16(12)20)18(24)21-17-13(2)22(3)23(19(17)25)15-7-5-4-6-8-15/h4-11H,1-3H3,(H,21,24)
InChIKey
LOEYJQYMBWTTQH-UHFFFAOYSA-N
Compound name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-iodo-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.04437 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.05165 197.3
[M+Na]+ 470.03359 203.9
[M+NH4]+ 465.07819 199.3
[M+K]+ 486.00753 201.4
[M-H]- 446.03709 195.7
[M+Na-2H]- 468.01904 191.9
[M]+ 447.04382 196.7
[M]- 447.04492 196.7
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.