CID 59853

104388-90-1

Structural Information

Molecular Formula
C10H8N2O3S
SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)O
InChI
InChI=1S/C10H8N2O3S/c1-5-2-3-6-7(4-5)16-10(11-6)12-8(13)9(14)15/h2-4H,1H3,(H,14,15)(H,11,12,13)
InChIKey
PMIFYOZRYILPEX-UHFFFAOYSA-N
Compound name
2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.02556 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.03284 148.1
[M+Na]+ 259.01478 158.1
[M-H]- 235.01828 151.3
[M+NH4]+ 254.05938 167.4
[M+K]+ 274.98872 154.8
[M+H-H2O]+ 219.02282 142.5
[M+HCOO]- 281.02376 166.5
[M+CH3COO]- 295.03941 187.4
[M+Na-2H]- 257.00023 151.2
[M]+ 236.02501 152.1
[M]- 236.02611 152.1
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

No patent data available for this compound.