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]+ 277.94811 148.0
[M+Na]+ 299.93005 158.4
[M-H]- 275.93355 153.3
[M+NH4]+ 294.97465 168.7
[M+K]+ 315.90399 147.1
[M+H-H2O]+ 259.93809 147.6
[M+HCOO]- 321.93903 163.4
[M+CH3COO]- 335.95468 191.8
[M+Na-2H]- 297.91550 148.9
[M]+ 276.94028 167.4
[M]- 276.94138 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