CID 504231

2-[2-(carboxymethyl)-3-oxo-4h-1,4-benzothiazin-2-yl]acetic acid

Structural Information

Molecular Formula
C12H11NO5S
SMILES
C1=CC=C2C(=C1)NC(=O)C(S2)(CC(=O)O)CC(=O)O
InChI
InChI=1S/C12H11NO5S/c14-9(15)5-12(6-10(16)17)11(18)13-7-3-1-2-4-8(7)19-12/h1-4H,5-6H2,(H,13,18)(H,14,15)(H,16,17)
InChIKey
MMAWZDZNKQIVQY-UHFFFAOYSA-N
Compound name
2-[2-(carboxymethyl)-3-oxo-4H-1,4-benzothiazin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.0358 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.04308 158.2
[M+Na]+ 304.02502 164.6
[M-H]- 280.02852 156.7
[M+NH4]+ 299.06962 173.6
[M+K]+ 319.99896 160.5
[M+H-H2O]+ 264.03306 153.1
[M+HCOO]- 326.03400 167.2
[M+CH3COO]- 340.04965 189.4
[M+Na-2H]- 302.01047 160.7
[M]+ 281.03525 157.6
[M]- 281.03635 157.6
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.