CID 504519

Schembl12051367

Structural Information

Molecular Formula
C12H15N3O2S2
SMILES
CSC(=N)SC1=CC=CC=C1C(=O)NCCC(=O)N
InChI
InChI=1S/C12H15N3O2S2/c1-18-12(14)19-9-5-3-2-4-8(9)11(17)15-7-6-10(13)16/h2-5,14H,6-7H2,1H3,(H2,13,16)(H,15,17)
InChIKey
QAOJGESJYVLVFS-UHFFFAOYSA-N
Compound name
N-(3-amino-3-oxopropyl)-2-(C-methylsulfanylcarbonimidoyl)sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

297.06058 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06786 165.5
[M+Na]+ 320.04980 169.3
[M-H]- 296.05330 167.2
[M+NH4]+ 315.09440 179.5
[M+K]+ 336.02374 163.7
[M+H-H2O]+ 280.05784 157.6
[M+HCOO]- 342.05878 177.4
[M+CH3COO]- 356.07443 206.2
[M+Na-2H]- 318.03525 164.1
[M]+ 297.06003 164.7
[M]- 297.06113 164.7
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

patents stripe