CID 472019

214916-33-3

Structural Information

Molecular Formula
C15H11ClN2O3S2
SMILES
C#CCN1C2=CSC=C2S(=O)(=O)N(C1=O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C15H11ClN2O3S2/c1-2-6-17-13-9-22-10-14(13)23(20,21)18(15(17)19)8-11-4-3-5-12(16)7-11/h1,3-5,7,9-10H,6,8H2
InChIKey
FUIYMCQHTCWDRF-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-1,1-dioxo-4-prop-2-ynylthieno[3,4-e][1,2,4]thiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.98996 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.99724 185.3
[M+Na]+ 388.97918 200.5
[M-H]- 364.98268 189.5
[M+NH4]+ 384.02378 200.4
[M+K]+ 404.95312 191.2
[M+H-H2O]+ 348.98722 174.5
[M+HCOO]- 410.98816 186.6
[M+CH3COO]- 425.00381 194.6
[M+Na-2H]- 386.96463 183.8
[M]+ 365.98941 185.9
[M]- 365.99051 185.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.