CID 3001395

Pyrazinecarbothioamide deriv.

Structural Information

Molecular Formula
C13H13N5OS
SMILES
CC1=CC(=CC=C1)NC2=NC(=CN=C2C(=O)N)C(=S)N
InChI
InChI=1S/C13H13N5OS/c1-7-3-2-4-8(5-7)17-13-10(11(14)19)16-6-9(18-13)12(15)20/h2-6H,1H3,(H2,14,19)(H2,15,20)(H,17,18)
InChIKey
CJXXPYPUXMUKKN-UHFFFAOYSA-N
Compound name
5-carbamothioyl-3-(3-methylanilino)pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.08408 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09136 164.3
[M+Na]+ 310.07330 171.7
[M-H]- 286.07680 168.0
[M+NH4]+ 305.11790 176.3
[M+K]+ 326.04724 165.9
[M+H-H2O]+ 270.08134 155.4
[M+HCOO]- 332.08228 181.4
[M+CH3COO]- 346.09793 207.8
[M+Na-2H]- 308.05875 165.6
[M]+ 287.08353 162.1
[M]- 287.08463 162.1
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.