CID 135442876

Nsc693230

Structural Information

Molecular Formula
C13H14ClN3OS2
SMILES
C1C2C(=NCCO)NC3=C(C=C(C=C3)Cl)C(=S)N2CS1
InChI
InChI=1S/C13H14ClN3OS2/c14-8-1-2-10-9(5-8)13(19)17-7-20-6-11(17)12(16-10)15-3-4-18/h1-2,5,11,18H,3-4,6-7H2,(H,15,16)
InChIKey
WSAUEXHFRVKMTF-UHFFFAOYSA-N
Compound name
8-chloro-4-(2-hydroxyethylimino)-1,3,3a,5-tetrahydro-[1,3]thiazolo[4,3-c][1,4]benzodiazepine-10-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.02667 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.03395 171.8
[M+Na]+ 350.01589 179.5
[M-H]- 326.01939 173.6
[M+NH4]+ 345.06049 187.1
[M+K]+ 365.98983 176.2
[M+H-H2O]+ 310.02393 166.0
[M+HCOO]- 372.02487 173.8
[M+CH3COO]- 386.04052 180.4
[M+Na-2H]- 348.00134 170.7
[M]+ 327.02612 169.3
[M]- 327.02722 169.3
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.