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
2
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]+ 320.116036 174.5
[M+Na]+ 342.097978 185.3
[M-H]- 318.101484 180.1
[M+NH4]+ 337.142583 192.1
[M+K]+ 358.071918 180.2
[M+H-H2O]+ 302.106020 168.4
[M+HCOO]- 364.106961 189.0
[M+CH3COO]- 378.122611 186.1
[M+Na-2H]- 340.083426 174.8
[M]+ 319.10821142 178.1
[M]- 319.10930858 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.