CID 15954820

Schembl6816427

Structural Information

Molecular Formula
C16H13ClN4OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)C#N)Cl
InChI
InChI=1S/C16H13ClN4OS/c1-10(22)19-12-4-6-13(7-5-12)20-16(23)21-14-3-2-11(9-18)15(17)8-14/h2-8H,1H3,(H,19,22)(H2,20,21,23)
InChIKey
VXWDXAVGXACTSP-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-cyanophenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

344.04987 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05715 190.1
[M+Na]+ 367.03909 199.0
[M-H]- 343.04259 195.7
[M+NH4]+ 362.08369 202.4
[M+K]+ 383.01303 191.9
[M+H-H2O]+ 327.04713 176.7
[M+HCOO]- 389.04807 201.9
[M+CH3COO]- 403.06372 223.9
[M+Na-2H]- 365.02454 189.7
[M]+ 344.04932 186.2
[M]- 344.05042 186.2
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