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]+ 236.03760 150.3
[M+Na]+ 258.01954 160.4
[M-H]- 234.02304 153.9
[M+NH4]+ 253.06414 174.5
[M+K]+ 273.99348 157.1
[M+H-H2O]+ 218.02758 146.7
[M+HCOO]- 280.02852 164.9
[M+CH3COO]- 294.04417 163.3
[M+Na-2H]- 256.00499 152.5
[M]+ 235.02977 152.5
[M]- 235.03087 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.