CID 24212607

3-bromo-n-(3-chloro-4-methylphenyl)-2-thiophenecarboxamide

Structural Information

Molecular Formula
C12H9BrClNOS
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=C(C=CS2)Br)Cl
InChI
InChI=1S/C12H9BrClNOS/c1-7-2-3-8(6-10(7)14)15-12(16)11-9(13)4-5-17-11/h2-6H,1H3,(H,15,16)
InChIKey
NZHDJIZEBNERBX-UHFFFAOYSA-N
Compound name
3-bromo-N-(3-chloro-4-methylphenyl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.92767 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.93495 158.1
[M+Na]+ 351.91689 172.1
[M-H]- 327.92039 168.5
[M+NH4]+ 346.96149 179.4
[M+K]+ 367.89083 157.8
[M+H-H2O]+ 311.92493 158.8
[M+HCOO]- 373.92587 172.6
[M+CH3COO]- 387.94152 202.1
[M+Na-2H]- 349.90234 160.4
[M]+ 328.92712 180.6
[M]- 328.92822 180.6
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.