CID 1670305

374085-59-3

Structural Information

Molecular Formula
C22H20BrNO4S
SMILES
CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)COC3=CC=C(C=C3)Br
InChI
InChI=1S/C22H20BrNO4S/c1-3-27-22(26)20-18(15-6-4-14(2)5-7-15)13-29-21(20)24-19(25)12-28-17-10-8-16(23)9-11-17/h4-11,13H,3,12H2,1-2H3,(H,24,25)
InChIKey
NCDIEPLKYWVZNF-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-(4-bromophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.02963 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.03691 199.1
[M+Na]+ 496.01885 208.5
[M-H]- 472.02235 211.3
[M+NH4]+ 491.06345 213.0
[M+K]+ 511.99279 196.3
[M+H-H2O]+ 456.02689 196.9
[M+HCOO]- 518.02783 215.7
[M+CH3COO]- 532.04348 228.8
[M+Na-2H]- 494.00430 198.0
[M]+ 473.02908 223.3
[M]- 473.03018 223.3
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.