CID 178201077

3-[(2-bromothiophen-3-yl)formamido]propanoic acid

Structural Information

Molecular Formula
C8H8BrNO3S
SMILES
C1=CSC(=C1C(=O)NCCC(=O)O)Br
InChI
InChI=1S/C8H8BrNO3S/c9-7-5(2-4-14-7)8(13)10-3-1-6(11)12/h2,4H,1,3H2,(H,10,13)(H,11,12)
InChIKey
XRYOULOVIYWFDI-UHFFFAOYSA-N
Compound name
3-[(2-bromothiophene-3-carbonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.94083 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.948106 147.2
[M+Na]+ 299.930048 158.0
[M-H]- 275.933554 152.5
[M+NH4]+ 294.974653 168.1
[M+K]+ 315.903988 146.2
[M+H-H2O]+ 259.938090 146.9
[M+HCOO]- 321.939031 163.7
[M+CH3COO]- 335.954681 190.9
[M+Na-2H]- 297.915496 149.3
[M]+ 276.94028142 167.2
[M]- 276.94137858 167.2
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.