CID 21396

5325-20-2

Structural Information

Molecular Formula
C8H7NOS
SMILES
C1C(=O)NC2=CC=CC=C2S1
InChI
InChI=1S/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
InChIKey
GTFMIJNXNMDHAB-UHFFFAOYSA-N
Compound name
4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

1469
Patents

165.02484 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.032116 129.1
[M+Na]+ 188.014058 137.5
[M-H]- 164.017564 130.9
[M+NH4]+ 183.058663 149.4
[M+K]+ 203.987998 133.6
[M+H-H2O]+ 148.022100 123.5
[M+HCOO]- 210.023041 143.6
[M+CH3COO]- 224.038691 141.9
[M+Na-2H]- 185.999506 135.0
[M]+ 165.02429142 126.8
[M]- 165.02538858 126.8
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

patents stripe