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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.99861 156.7
[M+Na]+ 291.98055 168.2
[M-H]- 267.98405 160.5
[M+NH4]+ 287.02515 180.6
[M+K]+ 307.95449 163.4
[M+H-H2O]+ 251.98859 154.1
[M+HCOO]- 313.98953 166.7
[M+CH3COO]- 328.00518 169.5
[M+Na-2H]- 289.96600 157.8
[M]+ 268.99078 161.0
[M]- 268.99188 161.0
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.