CID 200771

2694-31-7

Structural Information

Molecular Formula
C16H12N2OS
SMILES
C1C2C(=NC3=CC=CC=C3S2)N(C1=O)C4=CC=CC=C4
InChI
InChI=1S/C16H12N2OS/c19-15-10-14-16(18(15)11-6-2-1-3-7-11)17-12-8-4-5-9-13(12)20-14/h1-9,14H,10H2
InChIKey
FXDKDNVHQMJYBK-UHFFFAOYSA-N
Compound name
1-phenyl-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

280.06705 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07433 161.3
[M+Na]+ 303.05627 171.6
[M-H]- 279.05977 167.5
[M+NH4]+ 298.10087 179.2
[M+K]+ 319.03021 165.6
[M+H-H2O]+ 263.06431 153.6
[M+HCOO]- 325.06525 175.7
[M+CH3COO]- 339.08090 173.2
[M+Na-2H]- 301.04172 164.7
[M]+ 280.06650 162.2
[M]- 280.06760 162.2
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.