CID 59848

104388-85-4

Structural Information

Molecular Formula
C11H10N2O3S
SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)OC
InChI
InChI=1S/C11H10N2O3S/c1-6-3-4-7-8(5-6)17-11(12-7)13-9(14)10(15)16-2/h3-5H,1-2H3,(H,12,13,14)
InChIKey
AYLUXTHINBJKHL-UHFFFAOYSA-N
Compound name
methyl 2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.04121 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.048486 152.9
[M+Na]+ 273.030428 162.9
[M-H]- 249.033934 157.3
[M+NH4]+ 268.075033 172.3
[M+K]+ 289.004368 160.2
[M+H-H2O]+ 233.038470 146.7
[M+HCOO]- 295.039411 172.4
[M+CH3COO]- 309.055061 192.2
[M+Na-2H]- 271.015876 155.7
[M]+ 250.04066142 158.9
[M]- 250.04175858 158.9
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

No patent data available for this compound.