CID 20888206

903160-35-0

Structural Information

Molecular Formula
C12H13NO3S
SMILES
C1CSC2=CC=CC=C2N1C(=O)CCC(=O)O
InChI
InChI=1S/C12H13NO3S/c14-11(5-6-12(15)16)13-7-8-17-10-4-2-1-3-9(10)13/h1-4H,5-8H2,(H,15,16)
InChIKey
WGWDLAGXJZZRFY-UHFFFAOYSA-N
Compound name
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.06161 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.06889 153.2
[M+Na]+ 274.05083 159.1
[M-H]- 250.05433 154.3
[M+NH4]+ 269.09543 169.5
[M+K]+ 290.02477 155.7
[M+H-H2O]+ 234.05887 146.7
[M+HCOO]- 296.05981 164.8
[M+CH3COO]- 310.07546 189.0
[M+Na-2H]- 272.03628 155.2
[M]+ 251.06106 153.1
[M]- 251.06216 153.1
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.