CID 4668801

2-(1h-indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester

Structural Information

Molecular Formula
C14H10N2O3S
SMILES
COC(=O)C1=CSC(=N1)C(=O)C2=CNC3=CC=CC=C32
InChI
InChI=1S/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3
InChIKey
KDDXOGDIPZSCTM-UHFFFAOYSA-N
Compound name
methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

369
Patents

286.0412 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04848 163.8
[M+Na]+ 309.03042 174.4
[M-H]- 285.03392 169.4
[M+NH4]+ 304.07502 181.5
[M+K]+ 325.00436 170.4
[M+H-H2O]+ 269.03846 157.6
[M+HCOO]- 331.03940 181.2
[M+CH3COO]- 345.05505 176.3
[M+Na-2H]- 307.01587 163.7
[M]+ 286.04065 169.1
[M]- 286.04175 169.1
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.