CID 3851366

568551-65-5

Structural Information

Molecular Formula
C22H23ClN4O3S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=C(SC4=C3CCCC4)NC(=O)CCl
InChI
InChI=1S/C22H23ClN4O3S/c1-13-19(22(30)27(26(13)2)14-8-4-3-5-9-14)25-20(29)18-15-10-6-7-11-16(15)31-21(18)24-17(28)12-23/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKey
OSIBXRWNTKKBDS-UHFFFAOYSA-N
Compound name
2-[(2-chloroacetyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.11795 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.12523 206.6
[M+Na]+ 481.10717 218.1
[M+NH4]+ 476.15177 212.7
[M+K]+ 497.08111 213.1
[M-H]- 457.11067 211.2
[M+Na-2H]- 479.09262 211.7
[M]+ 458.11740 210.0
[M]- 458.11850 210.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.