CID 15954859

Schembl6819342

Structural Information

Molecular Formula
C22H21ClN4OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NCC3=CC=CC=C3)Cl
InChI
InChI=1S/C22H21ClN4OS/c1-15(28)25-17-7-9-18(10-8-17)26-22(29)27-19-11-12-21(20(23)13-19)24-14-16-5-3-2-4-6-16/h2-13,24H,14H2,1H3,(H,25,28)(H2,26,27,29)
InChIKey
NMHGDMRLSRPXDU-UHFFFAOYSA-N
Compound name
N-[4-[[4-(benzylamino)-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

424.11246 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.11974 198.9
[M+Na]+ 447.10168 203.5
[M-H]- 423.10518 207.9
[M+NH4]+ 442.14628 208.7
[M+K]+ 463.07562 195.4
[M+H-H2O]+ 407.10972 189.9
[M+HCOO]- 469.11066 214.8
[M+CH3COO]- 483.12631 232.9
[M+Na-2H]- 445.08713 200.7
[M]+ 424.11191 200.0
[M]- 424.11301 200.0
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