CID 56109

(2-benzothiazolylamino)oxoacetic acid

Structural Information

Molecular Formula
C9H6N2O3S
SMILES
C1=CC=C2C(=C1)N=C(S2)NC(=O)C(=O)O
InChI
InChI=1S/C9H6N2O3S/c12-7(8(13)14)11-9-10-5-3-1-2-4-6(5)15-9/h1-4H,(H,13,14)(H,10,11,12)
InChIKey
RXUORKOATDNJFN-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylamino)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

222.00992 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01720 143.7
[M+Na]+ 244.99914 153.3
[M-H]- 221.00264 146.7
[M+NH4]+ 240.04374 163.2
[M+K]+ 260.97308 150.1
[M+H-H2O]+ 205.00718 137.9
[M+HCOO]- 267.00812 162.4
[M+CH3COO]- 281.02377 183.2
[M+Na-2H]- 242.98459 147.9
[M]+ 222.00937 146.9
[M]- 222.01047 146.9
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