CID 3077526

Brn 4816731

Structural Information

Molecular Formula
C17H14N2OS
SMILES
CC1=CC=C(C=C1)N2C(=O)CC3C2=NC4=CC=CC=C4S3
InChI
InChI=1S/C17H14N2OS/c1-11-6-8-12(9-7-11)19-16(20)10-15-17(19)18-13-4-2-3-5-14(13)21-15/h2-9,15H,10H2,1H3
InChIKey
VVLJHQDFGBLWQO-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-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

294.08267 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08995 166.4
[M+Na]+ 317.07189 177.0
[M-H]- 293.07539 172.7
[M+NH4]+ 312.11649 183.9
[M+K]+ 333.04583 170.7
[M+H-H2O]+ 277.07993 158.6
[M+HCOO]- 339.08087 180.3
[M+CH3COO]- 353.09652 178.1
[M+Na-2H]- 315.05734 168.5
[M]+ 294.08212 168.0
[M]- 294.08322 168.0
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.