CID 2782218

289651-81-6

Structural Information

Molecular Formula
C14H12N2O2S
SMILES
CCOC(=O)C1=CC2=C(C=C1)N=C(S2)N3C=CC=C3
InChI
InChI=1S/C14H12N2O2S/c1-2-18-13(17)10-5-6-11-12(9-10)19-14(15-11)16-7-3-4-8-16/h3-9H,2H2,1H3
InChIKey
KEXSQRQUXNOTTA-UHFFFAOYSA-N
Compound name
ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

272.06195 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06923 160.8
[M+Na]+ 295.05117 172.4
[M-H]- 271.05467 167.7
[M+NH4]+ 290.09577 180.2
[M+K]+ 311.02511 168.6
[M+H-H2O]+ 255.05921 154.2
[M+HCOO]- 317.06015 180.4
[M+CH3COO]- 331.07580 174.3
[M+Na-2H]- 293.03662 161.8
[M]+ 272.06140 167.8
[M]- 272.06250 167.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.