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 159.7
[M+Na]+ 311.03957 166.0
[M-H]- 287.04307 162.9
[M+NH4]+ 306.08417 172.3
[M+K]+ 327.01351 158.7
[M+H-H2O]+ 271.04761 151.2
[M+HCOO]- 333.04855 171.4
[M+CH3COO]- 347.06420 169.3
[M+Na-2H]- 309.02502 162.9
[M]+ 288.04980 158.2
[M]- 288.05090 158.2
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

No patent data available for this compound.