CID 15954930

Schembl6815253

Structural Information

Molecular Formula
C21H25ClN4OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)N(C)C3CCCC3)Cl
InChI
InChI=1S/C21H25ClN4OS/c1-14(27)23-15-7-9-16(10-8-15)24-21(28)25-17-11-12-20(19(22)13-17)26(2)18-5-3-4-6-18/h7-13,18H,3-6H2,1-2H3,(H,23,27)(H2,24,25,28)
InChIKey
TXZBFXJOYGVEGC-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-[cyclopentyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

416.14377 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15105 200.8
[M+Na]+ 439.13299 204.0
[M-H]- 415.13649 211.1
[M+NH4]+ 434.17759 213.4
[M+K]+ 455.10693 198.1
[M+H-H2O]+ 399.14103 192.5
[M+HCOO]- 461.14197 215.5
[M+CH3COO]- 475.15762 233.5
[M+Na-2H]- 437.11844 198.0
[M]+ 416.14322 201.0
[M]- 416.14432 201.0
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

patents stripe