CID 101086897

Ns00117077

Structural Information

Molecular Formula
C16H18ClN3O2
SMILES
CC1C2=C(C=CC=C2NC(=O)C3=C(NN=C3Cl)C)C(O1)(C)C
InChI
InChI=1S/C16H18ClN3O2/c1-8-12(14(17)20-19-8)15(21)18-11-7-5-6-10-13(11)9(2)22-16(10,3)4/h5-7,9H,1-4H3,(H,18,21)(H,19,20)
InChIKey
ACFDYUIMXVOAJX-UHFFFAOYSA-N
Compound name
3-chloro-5-methyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1H-pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.10876 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11604 174.5
[M+Na]+ 342.09798 185.3
[M-H]- 318.10148 180.1
[M+NH4]+ 337.14258 192.1
[M+K]+ 358.07192 180.2
[M+H-H2O]+ 302.10602 168.4
[M+HCOO]- 364.10696 189.0
[M+CH3COO]- 378.12261 186.1
[M+Na-2H]- 340.08343 174.8
[M]+ 319.10821 178.1
[M]- 319.10931 178.1
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

No patent data available for this compound.