CID 3039558

Brn 0962944

Structural Information

Molecular Formula
C16H13ClIN3O
SMILES
C1CN(N=C1C2=CC=C(C=C2)Cl)C(=O)NC3=CC=C(C=C3)I
InChI
InChI=1S/C16H13ClIN3O/c17-12-3-1-11(2-4-12)15-9-10-21(20-15)16(22)19-14-7-5-13(18)6-8-14/h1-8H,9-10H2,(H,19,22)
InChIKey
RKPPSLIIWPOPLH-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-N-(4-iodophenyl)-3,4-dihydropyrazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.9792 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.98648 176.7
[M+Na]+ 447.96842 177.8
[M-H]- 423.97192 176.3
[M+NH4]+ 443.01302 185.7
[M+K]+ 463.94236 177.3
[M+H-H2O]+ 407.97646 163.6
[M+HCOO]- 469.97740 189.1
[M+CH3COO]- 483.99305 183.2
[M+Na-2H]- 445.95387 167.4
[M]+ 424.97865 174.2
[M]- 424.97975 174.2
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.