CID 135442872

Nsc683494

Structural Information

Molecular Formula
C16H18ClN3S2
SMILES
C1CCC(C1)N=C2C3CSCN3C(=S)C4=C(N2)C=CC(=C4)Cl
InChI
InChI=1S/C16H18ClN3S2/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
FVAPDYGZWZZXLM-UHFFFAOYSA-N
Compound name
8-chloro-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

351.06308 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.07036 185.2
[M+Na]+ 374.05230 192.5
[M-H]- 350.05580 191.1
[M+NH4]+ 369.09690 201.8
[M+K]+ 390.02624 188.5
[M+H-H2O]+ 334.06034 178.9
[M+HCOO]- 396.06128 187.4
[M+CH3COO]- 410.07693 193.5
[M+Na-2H]- 372.03775 180.2
[M]+ 351.06253 180.6
[M]- 351.06363 180.6
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.