CID 24212609

853314-48-4

Structural Information

Molecular Formula
C12H9BrClNO2S
SMILES
COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(C=CS2)Br
InChI
InChI=1S/C12H9BrClNO2S/c1-17-10-3-2-7(14)6-9(10)15-12(16)11-8(13)4-5-18-11/h2-6H,1H3,(H,15,16)
InChIKey
NRFJTTPWSYRUNT-UHFFFAOYSA-N
Compound name
3-bromo-N-(5-chloro-2-methoxyphenyl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.92258 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.92986 160.8
[M+Na]+ 367.91180 174.4
[M-H]- 343.91530 171.1
[M+NH4]+ 362.95640 181.4
[M+K]+ 383.88574 160.8
[M+H-H2O]+ 327.91984 161.3
[M+HCOO]- 389.92078 175.5
[M+CH3COO]- 403.93643 204.0
[M+Na-2H]- 365.89725 163.3
[M]+ 344.92203 184.6
[M]- 344.92313 184.6
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.