CID 3006160

Schembl12051380

Structural Information

Molecular Formula
C12H15N3O2S2
SMILES
C[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=N)SC
InChI
InChI=1S/C12H15N3O2S2/c1-7(10(13)16)15-11(17)8-5-3-4-6-9(8)19-12(14)18-2/h3-7,14H,1-2H3,(H2,13,16)(H,15,17)/t7-/m0/s1
InChIKey
KNXWTOWATHHNIB-ZETCQYMHSA-N
Compound name
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(C-methylsulfanylcarbonimidoyl)sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

297.06058 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06786 166.1
[M+Na]+ 320.04980 169.6
[M-H]- 296.05330 167.8
[M+NH4]+ 315.09440 180.0
[M+K]+ 336.02374 164.6
[M+H-H2O]+ 280.05784 158.3
[M+HCOO]- 342.05878 176.9
[M+CH3COO]- 356.07443 207.2
[M+Na-2H]- 318.03525 163.7
[M]+ 297.06003 164.8
[M]- 297.06113 164.8
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.