CID 200772

Brn 1022527

Structural Information

Molecular Formula
C17H14N2O2S
SMILES
COC1=CC=C(C=C1)N2C(=O)CC3C2=NC4=CC=CC=C4S3
InChI
InChI=1S/C17H14N2O2S/c1-21-12-8-6-11(7-9-12)19-16(20)10-15-17(19)18-13-4-2-3-5-14(13)22-15/h2-9,15H,10H2,1H3
InChIKey
WIEJDKDHMZHBGX-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-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

310.0776 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 169.6
[M+Na]+ 333.06682 180.0
[M-H]- 309.07032 176.0
[M+NH4]+ 328.11142 186.4
[M+K]+ 349.04076 174.3
[M+H-H2O]+ 293.07486 161.8
[M+HCOO]- 355.07580 183.7
[M+CH3COO]- 369.09145 181.2
[M+Na-2H]- 331.05227 172.0
[M]+ 310.07705 172.6
[M]- 310.07815 172.6
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.