CID 45792467

1236270-06-6

Structural Information

Molecular Formula

C₁₁H₈ClNO₃S

SMILES

C1CC2(N(C1=O)C3=C(S2)C=CC(=C3)Cl)C(=O)O

InChI

InChI=1S/C11H8ClNO3S/c12-6-1-2-8-7(5-6)13-9(14)3-4-11(13,17-8)10(15)16/h1-2,5H,3-4H2,(H,15,16)

InChIKey

BXUSSTYMXIMALU-UHFFFAOYSA-N

Compound name

7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.99133 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	269.998606	156.7
[M+Na]+	291.980548	168.2
[M-H]-	267.984054	160.5
[M+NH4]+	287.025153	180.6
[M+K]+	307.954488	163.4
[M+H-H2O]+	251.988590	154.1
[M+HCOO]-	313.989531	166.7
[M+CH3COO]-	328.005181	169.5
[M+Na-2H]-	289.965996	157.8
[M]+	268.99078142	161.0
[M]-	268.99187858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.