CID 3062013

Brn 5954436

Structural Information

Molecular Formula
C14H14BrNOS
SMILES
CC(=O)NC(CC1=CC=C(C=C1)Br)C2=CC=CS2
InChI
InChI=1S/C14H14BrNOS/c1-10(17)16-13(14-3-2-8-18-14)9-11-4-6-12(15)7-5-11/h2-8,13H,9H2,1H3,(H,16,17)
InChIKey
YYPRSZYOLVPXFV-UHFFFAOYSA-N
Compound name
N-[2-(4-bromophenyl)-1-thiophen-2-ylethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.99796 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.00524 162.6
[M+Na]+ 345.98718 172.8
[M-H]- 321.99068 172.0
[M+NH4]+ 341.03178 182.6
[M+K]+ 361.96112 160.4
[M+H-H2O]+ 305.99522 161.9
[M+HCOO]- 367.99616 179.9
[M+CH3COO]- 382.01181 202.8
[M+Na-2H]- 343.97263 164.4
[M]+ 322.99741 182.5
[M]- 322.99851 182.5
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.