CID 135442870

Nsc683489

Structural Information

Molecular Formula
C16H19N3S2
SMILES
C1CCC(C1)N=C2C3CSCN3C(=S)C4=CC=CC=C4N2
InChI
InChI=1S/C16H19N3S2/c20-16-12-7-3-4-8-13(12)18-15(14-9-21-10-19(14)16)17-11-5-1-2-6-11/h3-4,7-8,11,14H,1-2,5-6,9-10H2,(H,17,18)
InChIKey
GEPQSGXJJZUBOE-UHFFFAOYSA-N
Compound name
4-cyclopentylimino-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

317.10205 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10933 177.4
[M+Na]+ 340.09127 182.9
[M-H]- 316.09477 183.2
[M+NH4]+ 335.13587 194.2
[M+K]+ 356.06521 179.8
[M+H-H2O]+ 300.09931 171.1
[M+HCOO]- 362.10025 183.9
[M+CH3COO]- 376.11590 185.9
[M+Na-2H]- 338.07672 173.4
[M]+ 317.10150 170.9
[M]- 317.10260 170.9
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.