CID 15954928

Schembl6819400

Structural Information

Molecular Formula
C22H21ClN4OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)N(C)C3=CC=CC=C3)Cl
InChI
InChI=1S/C22H21ClN4OS/c1-15(28)24-16-8-10-17(11-9-16)25-22(29)26-18-12-13-21(20(23)14-18)27(2)19-6-4-3-5-7-19/h3-14H,1-2H3,(H,24,28)(H2,25,26,29)
InChIKey
HWJQWSYHRJKZAG-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(N-methylanilino)phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

424.11246 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.11974 200.4
[M+Na]+ 447.10168 205.1
[M-H]- 423.10518 210.8
[M+NH4]+ 442.14628 210.7
[M+K]+ 463.07562 198.4
[M+H-H2O]+ 407.10972 191.1
[M+HCOO]- 469.11066 216.6
[M+CH3COO]- 483.12631 235.9
[M+Na-2H]- 445.08713 201.4
[M]+ 424.11191 202.7
[M]- 424.11301 202.7
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

patents stripe