CID 121804

1,2-benzisothiazole-3-acetic acid

Structural Information

Molecular Formula
C9H7NO2S
SMILES
C1=CC=C2C(=C1)C(=NS2)CC(=O)O
InChI
InChI=1S/C9H7NO2S/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)
InChIKey
HWLOCGLMEHUBAQ-UHFFFAOYSA-N
Compound name
2-(1,2-benzothiazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

193.01974 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 137.0
[M+Na]+ 216.00896 147.8
[M-H]- 192.01246 140.1
[M+NH4]+ 211.05356 158.3
[M+K]+ 231.98290 144.3
[M+H-H2O]+ 176.01700 131.7
[M+HCOO]- 238.01794 155.5
[M+CH3COO]- 252.03359 177.5
[M+Na-2H]- 213.99441 141.5
[M]+ 193.01919 141.1
[M]- 193.02029 141.1
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

patents stripe