CID 3077527

Brn 4818239

Structural Information

Molecular Formula
C16H11ClN2OS
SMILES
C1C2C(=NC3=CC=CC=C3S2)N(C1=O)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C16H11ClN2OS/c17-10-4-3-5-11(8-10)19-15(20)9-14-16(19)18-12-6-1-2-7-13(12)21-14/h1-8,14H,9H2
InChIKey
ZVTLJXYZEPECAC-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3,3a-dihydropyrrolo[3,2-b][1,4]benzothiazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.02808 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.03536 168.9
[M+Na]+ 337.01730 180.6
[M-H]- 313.02080 175.2
[M+NH4]+ 332.06190 186.5
[M+K]+ 352.99124 173.4
[M+H-H2O]+ 297.02534 161.8
[M+HCOO]- 359.02628 178.5
[M+CH3COO]- 373.04193 180.6
[M+Na-2H]- 335.00275 171.0
[M]+ 314.02753 172.2
[M]- 314.02863 172.2
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.