CID 20114994

2-[(5-bromothiophen-2-yl)formamido]propanoic acid

Structural Information

Molecular Formula
C8H8BrNO3S
SMILES
CC(C(=O)O)NC(=O)C1=CC=C(S1)Br
InChI
InChI=1S/C8H8BrNO3S/c1-4(8(12)13)10-7(11)5-2-3-6(9)14-5/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
ZSHFYFLYCTVRFH-UHFFFAOYSA-N
Compound name
2-[(5-bromothiophene-2-carbonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.94083 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.948106 148.0
[M+Na]+ 299.930048 158.4
[M-H]- 275.933554 153.3
[M+NH4]+ 294.974653 168.7
[M+K]+ 315.903988 147.1
[M+H-H2O]+ 259.938090 147.6
[M+HCOO]- 321.939031 163.4
[M+CH3COO]- 335.954681 191.8
[M+Na-2H]- 297.915496 148.9
[M]+ 276.94028142 167.4
[M]- 276.94137858 167.4
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

patents stripe