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 186.6
[M+Na]+ 470.03359 189.3
[M-H]- 446.03709 187.6
[M+NH4]+ 465.07819 194.6
[M+K]+ 486.00753 189.7
[M+H-H2O]+ 430.04163 173.5
[M+HCOO]- 492.04257 204.0
[M+CH3COO]- 506.05822 222.2
[M+Na-2H]- 468.01904 175.1
[M]+ 447.04382 186.2
[M]- 447.04492 186.2
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.