CID 9870357

Schembl6815315

Structural Information

Molecular Formula
C26H28ClN5OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NC3CCN(C3)CC4=CC=CC=C4)Cl
InChI
InChI=1S/C26H28ClN5OS/c1-18(33)28-20-7-9-21(10-8-20)30-26(34)31-22-11-12-25(24(27)15-22)29-23-13-14-32(17-23)16-19-5-3-2-4-6-19/h2-12,15,23,29H,13-14,16-17H2,1H3,(H,28,33)(H2,30,31,34)
InChIKey
BCXGUEDGWCZVRT-UHFFFAOYSA-N
Compound name
N-[4-[[4-[(1-benzylpyrrolidin-3-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

493.17032 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.17760 216.3
[M+Na]+ 516.15954 219.4
[M-H]- 492.16304 226.8
[M+NH4]+ 511.20414 223.6
[M+K]+ 532.13348 211.0
[M+H-H2O]+ 476.16758 206.3
[M+HCOO]- 538.16852 229.2
[M+CH3COO]- 552.18417 222.7
[M+Na-2H]- 514.14499 214.5
[M]+ 493.16977 215.7
[M]- 493.17087 215.7
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.