CID 71587940

Articaine bromo compound

Structural Information

Molecular Formula
C10H12BrNO3S
SMILES
CC1=CSC(=C1NC(=O)C(C)Br)C(=O)OC
InChI
InChI=1S/C10H12BrNO3S/c1-5-4-16-8(10(14)15-3)7(5)12-9(13)6(2)11/h4,6H,1-3H3,(H,12,13)
InChIKey
YJIGNHUEQGGRDU-UHFFFAOYSA-N
Compound name
methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.97214 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.97942 155.6
[M+Na]+ 327.96136 166.6
[M-H]- 303.96486 162.3
[M+NH4]+ 323.00596 176.4
[M+K]+ 343.93530 155.7
[M+H-H2O]+ 287.96940 155.1
[M+HCOO]- 349.97034 171.9
[M+CH3COO]- 363.98599 200.2
[M+Na-2H]- 325.94681 155.6
[M]+ 304.97159 177.8
[M]- 304.97269 177.8
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

No patent data available for this compound.