CID 667830

2-isonicotinoyl-n-phenylhydrazinecarbothioamide

Structural Information

Molecular Formula
C13H12N4OS
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=NC=C2
InChI
InChI=1S/C13H12N4OS/c18-12(10-6-8-14-9-7-10)16-17-13(19)15-11-4-2-1-3-5-11/h1-9H,(H,16,18)(H2,15,17,19)
InChIKey
GDEQICJHJBGISZ-UHFFFAOYSA-N
Compound name
1-phenyl-3-(pyridine-4-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

3
Patents

272.07318 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08046 158.8
[M+Na]+ 295.06240 163.9
[M-H]- 271.06590 163.9
[M+NH4]+ 290.10700 172.8
[M+K]+ 311.03634 159.0
[M+H-H2O]+ 255.07044 150.0
[M+HCOO]- 317.07138 178.7
[M+CH3COO]- 331.08703 199.8
[M+Na-2H]- 293.04785 164.2
[M]+ 272.07263 156.6
[M]- 272.07373 156.6
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

patents stripe