CID 2813500

Hms1663l12

Structural Information

Molecular Formula
C16H16N4OS
SMILES
CN1C(=CC(=N1)C2CC2)NC(=O)NC3=CSC4=CC=CC=C43
InChI
InChI=1S/C16H16N4OS/c1-20-15(8-12(19-20)10-6-7-10)18-16(21)17-13-9-22-14-5-3-2-4-11(13)14/h2-5,8-10H,6-7H2,1H3,(H2,17,18,21)
InChIKey
IYLAYFSWQOFNKA-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-3-yl)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

312.1045 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.111776 165.1
[M+Na]+ 335.093718 176.5
[M-H]- 311.097224 175.0
[M+NH4]+ 330.138323 177.5
[M+K]+ 351.067658 169.9
[M+H-H2O]+ 295.101760 158.4
[M+HCOO]- 357.102701 186.2
[M+CH3COO]- 371.118351 177.2
[M+Na-2H]- 333.079166 167.0
[M]+ 312.10395142 171.2
[M]- 312.10504858 171.2
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.