CID 15955422

Schembl7163023

Structural Information

Molecular Formula
C26H21ClN4O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=C(C4=CC=CC=C4C=C3)O)Cl
InChI
InChI=1S/C26H21ClN4O3S/c1-15(32)28-17-7-9-18(10-8-17)29-26(35)30-19-11-13-23(22(27)14-19)31-25(34)21-12-6-16-4-2-3-5-20(16)24(21)33/h2-14,33H,1H3,(H,28,32)(H,31,34)(H2,29,30,35)
InChIKey
LJQRDVQNICKFDA-UHFFFAOYSA-N
Compound name
N-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenyl]-1-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

504.1023 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.10958 214.6
[M+Na]+ 527.09152 219.3
[M-H]- 503.09502 223.2
[M+NH4]+ 522.13612 221.4
[M+K]+ 543.06546 212.0
[M+H-H2O]+ 487.09956 205.9
[M+HCOO]- 549.10050 227.0
[M+CH3COO]- 563.11615 221.2
[M+Na-2H]- 525.07697 216.5
[M]+ 504.10175 216.8
[M]- 504.10285 216.8
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.