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 209.2
[M+Na]+ 481.10717 217.9
[M-H]- 457.11067 218.7
[M+NH4]+ 476.15177 221.0
[M+K]+ 497.08111 211.3
[M+H-H2O]+ 441.11521 201.8
[M+HCOO]- 503.11615 221.2
[M+CH3COO]- 517.13180 218.3
[M+Na-2H]- 479.09262 204.9
[M]+ 458.11740 215.4
[M]- 458.11850 215.4
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.