CID 6047535

734497-99-5

Structural Information

Molecular Formula
C10H7NO3S
SMILES
C1=CC=C2C(=C1)NC(=O)/C(=C\C(=O)O)/S2
InChI
InChI=1S/C10H7NO3S/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-5H,(H,11,14)(H,12,13)/b8-5+
InChIKey
WAYRLQOFJVUVCD-VMPITWQZSA-N
Compound name
(2E)-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

221.01466 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.02194 143.5
[M+Na]+ 244.00388 151.3
[M-H]- 220.00738 143.9
[M+NH4]+ 239.04848 160.6
[M+K]+ 259.97782 146.4
[M+H-H2O]+ 204.01192 137.9
[M+HCOO]- 266.01286 155.5
[M+CH3COO]- 280.02851 180.1
[M+Na-2H]- 241.98933 146.5
[M]+ 221.01411 141.2
[M]- 221.01521 141.2
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

patents stripe