CID 391235

119934-21-3

Structural Information

Molecular Formula
C18H18BrNO3S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H18BrNO3S/c1-2-23-18(22)15-13-5-3-4-6-14(13)24-17(15)20-16(21)11-7-9-12(19)10-8-11/h7-10H,2-6H2,1H3,(H,20,21)
InChIKey
LZHLAWVBGVXZNK-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

407.01907 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.02635 182.9
[M+Na]+ 430.00829 191.9
[M-H]- 406.01179 192.4
[M+NH4]+ 425.05289 200.5
[M+K]+ 445.98223 179.9
[M+H-H2O]+ 390.01633 182.3
[M+HCOO]- 452.01727 196.5
[M+CH3COO]- 466.03292 217.1
[M+Na-2H]- 427.99374 183.2
[M]+ 407.01852 203.1
[M]- 407.01962 203.1
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

patents stripe