CID 3008553

4-anilinobenzenecarbothioamide

Structural Information

Molecular Formula
C13H12N2S
SMILES
C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=S)N
InChI
InChI=1S/C13H12N2S/c14-13(16)10-6-8-12(9-7-10)15-11-4-2-1-3-5-11/h1-9,15H,(H2,14,16)
InChIKey
YFMDHNNQSIBUSY-UHFFFAOYSA-N
Compound name
4-anilinobenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

228.07211 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07939 148.4
[M+Na]+ 251.06133 155.2
[M-H]- 227.06483 154.7
[M+NH4]+ 246.10593 165.9
[M+K]+ 267.03527 149.7
[M+H-H2O]+ 211.06937 141.1
[M+HCOO]- 273.07031 168.5
[M+CH3COO]- 287.08596 160.5
[M+Na-2H]- 249.04678 152.2
[M]+ 228.07156 146.1
[M]- 228.07266 146.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.