CID 2800449

Maybridge3_000499

Structural Information

Molecular Formula
C18H17N3O2S
SMILES
CCSC1=C(C=CC=N1)C(=O)OC2=CC(=NN2C3=CC=CC=C3)C
InChI
InChI=1S/C18H17N3O2S/c1-3-24-17-15(10-7-11-19-17)18(22)23-16-12-13(2)20-21(16)14-8-5-4-6-9-14/h4-12H,3H2,1-2H3
InChIKey
IKZOVINSAPOTMA-UHFFFAOYSA-N
Compound name
(5-methyl-2-phenylpyrazol-3-yl) 2-ethylsulfanylpyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

339.10416 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.111436 179.2
[M+Na]+ 362.093378 188.6
[M-H]- 338.096884 185.9
[M+NH4]+ 357.137983 191.1
[M+K]+ 378.067318 183.0
[M+H-H2O]+ 322.101420 169.5
[M+HCOO]- 384.102361 195.3
[M+CH3COO]- 398.118011 190.0
[M+Na-2H]- 360.078826 178.7
[M]+ 339.10361142 184.3
[M]- 339.10470858 184.3
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.