CID 3773101

Dimethyl 5-(1,3-benzothiazol-2-ylamino)benzene-1,3-dicarboxylate

Structural Information

Molecular Formula
C17H14N2O4S
SMILES
COC(=O)C1=CC(=CC(=C1)NC2=NC3=CC=CC=C3S2)C(=O)OC
InChI
InChI=1S/C17H14N2O4S/c1-22-15(20)10-7-11(16(21)23-2)9-12(8-10)18-17-19-13-5-3-4-6-14(13)24-17/h3-9H,1-2H3,(H,18,19)
InChIKey
QXDDCYKXMVNVNG-UHFFFAOYSA-N
Compound name
dimethyl 5-(1,3-benzothiazol-2-ylamino)benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0674 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07468 177.2
[M+Na]+ 365.05662 186.4
[M-H]- 341.06012 184.7
[M+NH4]+ 360.10122 192.4
[M+K]+ 381.03056 182.6
[M+H-H2O]+ 325.06466 169.5
[M+HCOO]- 387.06560 196.4
[M+CH3COO]- 401.08125 210.1
[M+Na-2H]- 363.04207 179.2
[M]+ 342.06685 184.7
[M]- 342.06795 184.7
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.