CID 978753

303031-49-4

Structural Information

Molecular Formula
C16H15BrN2O3S
SMILES
CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)C3=CC(=CN=C3)Br
InChI
InChI=1S/C16H15BrN2O3S/c1-2-22-16(21)13-11-4-3-5-12(11)23-15(13)19-14(20)9-6-10(17)8-18-7-9/h6-8H,2-5H2,1H3,(H,19,20)
InChIKey
GAYREULIXVHNGV-UHFFFAOYSA-N
Compound name
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.9987 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.00598 179.9
[M+Na]+ 416.98792 191.0
[M-H]- 392.99142 189.4
[M+NH4]+ 412.03252 198.8
[M+K]+ 432.96186 179.7
[M+H-H2O]+ 376.99596 179.8
[M+HCOO]- 438.99690 195.4
[M+CH3COO]- 453.01255 213.7
[M+Na-2H]- 414.97337 179.7
[M]+ 393.99815 202.2
[M]- 393.99925 202.2
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.