CID 12246271

2-(2,1-benzothiazol-3-yl)acetic acid

Structural Information

Molecular Formula
C9H7NO2S
SMILES
C1=CC2=C(SN=C2C=C1)CC(=O)O
InChI
InChI=1S/C9H7NO2S/c11-9(12)5-8-6-3-1-2-4-7(6)10-13-8/h1-4H,5H2,(H,11,12)
InChIKey
VVFWYLIZGDHKEM-UHFFFAOYSA-N
Compound name
2-(2,1-benzothiazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

193.01974 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.027016 137.0
[M+Na]+ 216.008958 147.8
[M-H]- 192.012464 140.1
[M+NH4]+ 211.053563 158.3
[M+K]+ 231.982898 144.3
[M+H-H2O]+ 176.017000 131.7
[M+HCOO]- 238.017941 155.5
[M+CH3COO]- 252.033591 177.5
[M+Na-2H]- 213.994406 141.5
[M]+ 193.01919142 141.1
[M]- 193.02028858 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

No literature data available for this compound.

Patent stripe

patents stripe