CID 16218924

A-83-01

Structural Information

Molecular Formula
C25H19N5S
SMILES
CC1=NC(=CC=C1)C2=NN(C=C2C3=CC=NC4=CC=CC=C34)C(=S)NC5=CC=CC=C5
InChI
InChI=1S/C25H19N5S/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18/h2-16H,1H3,(H,28,31)
InChIKey
HIJMSZGHKQPPJS-UHFFFAOYSA-N
Compound name
3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

56
References

3859
Patents

421.1361 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.143376 201.1
[M+Na]+ 444.125318 211.6
[M-H]- 420.128824 210.6
[M+NH4]+ 439.169923 208.6
[M+K]+ 460.099258 201.5
[M+H-H2O]+ 404.133360 189.6
[M+HCOO]- 466.134301 216.3
[M+CH3COO]- 480.149951 210.0
[M+Na-2H]- 442.110766 203.7
[M]+ 421.13555142 203.4
[M]- 421.13664858 203.4
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

patents stripe