CID 3162830

155796-03-5

Structural Information

Molecular Formula
C11H9NO3S
SMILES
C1CC2(N(C1=O)C3=CC=CC=C3S2)C(=O)O
InChI
InChI=1S/C11H9NO3S/c13-9-5-6-11(10(14)15)12(9)7-3-1-2-4-8(7)16-11/h1-4H,5-6H2,(H,14,15)
InChIKey
PHSHEPQIYFWWFV-UHFFFAOYSA-N
Compound name
1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

235.03032 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.037596 150.3
[M+Na]+ 258.019538 160.4
[M-H]- 234.023044 153.9
[M+NH4]+ 253.064143 174.5
[M+K]+ 273.993478 157.1
[M+H-H2O]+ 218.027580 146.7
[M+HCOO]- 280.028521 164.9
[M+CH3COO]- 294.044171 163.3
[M+Na-2H]- 256.004986 152.5
[M]+ 235.02977142 152.5
[M]- 235.03086858 152.5
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

No patent data available for this compound.