CID 3033273

Isonicotinamide, n,n'-methylenebis(thio-, hydrate

Structural Information

Molecular Formula
C13H12N4S2
SMILES
C1=CN=CC=C1C(=S)NCNC(=S)C2=CC=NC=C2
InChI
InChI=1S/C13H12N4S2/c18-12(10-1-5-14-6-2-10)16-9-17-13(19)11-3-7-15-8-4-11/h1-8H,9H2,(H,16,18)(H,17,19)
InChIKey
HRJBATOIPGQZOP-UHFFFAOYSA-N
Compound name
N-[(pyridine-4-carbothioylamino)methyl]pyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05035 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05763 157.9
[M+Na]+ 311.03957 169.1
[M+NH4]+ 306.08417 165.7
[M+K]+ 327.01351 158.9
[M-H]- 287.04307 162.2
[M+Na-2H]- 309.02502 166.2
[M]+ 288.04980 161.5
[M]- 288.05090 161.5
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.