CID 2816301

Ccg-51024

Structural Information

Molecular Formula
C16H18N4OS
SMILES
CC1=C(C(=NN1C)C)CNC(=O)NC2=CSC3=CC=CC=C32
InChI
InChI=1S/C16H18N4OS/c1-10-13(11(2)20(3)19-10)8-17-16(21)18-14-9-22-15-7-5-4-6-12(14)15/h4-7,9H,8H2,1-3H3,(H2,17,18,21)
InChIKey
WFZPGUUTCBHGNJ-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

314.12012 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.127396 172.9
[M+Na]+ 337.109338 183.4
[M-H]- 313.112844 179.9
[M+NH4]+ 332.153943 190.5
[M+K]+ 353.083278 178.4
[M+H-H2O]+ 297.117380 165.7
[M+HCOO]- 359.118321 193.4
[M+CH3COO]- 373.133971 185.1
[M+Na-2H]- 335.094786 173.3
[M]+ 314.11957142 178.5
[M]- 314.12066858 178.5
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.