CID 135450445

Nsc683495

Structural Information

Molecular Formula
C16H18ClN3OS
SMILES
C1CCC(C1)N=C2C3CSCN3C(=O)C4=C(N2)C=CC(=C4)Cl
InChI
InChI=1S/C16H18ClN3OS/c17-10-5-6-13-12(7-10)16(21)20-9-22-8-14(20)15(19-13)18-11-3-1-2-4-11/h5-7,11,14H,1-4,8-9H2,(H,18,19)
InChIKey
CXBYHRDJETXNJO-UHFFFAOYSA-N
Compound name
8-chloro-4-cyclopentylimino-1,3,3a,5-tetrahydro-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.0859 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09318 181.1
[M+Na]+ 358.07512 188.4
[M-H]- 334.07862 187.6
[M+NH4]+ 353.11972 198.1
[M+K]+ 374.04906 184.9
[M+H-H2O]+ 318.08316 173.7
[M+HCOO]- 380.08410 188.5
[M+CH3COO]- 394.09975 190.3
[M+Na-2H]- 356.06057 177.7
[M]+ 335.08535 176.6
[M]- 335.08645 176.6
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.