CID 20120560

1016705-13-7

Structural Information

Molecular Formula
C8H8BrNO3S
SMILES
CN(CC(=O)O)C(=O)C1=CC=C(S1)Br
InChI
InChI=1S/C8H8BrNO3S/c1-10(4-7(11)12)8(13)5-2-3-6(9)14-5/h2-3H,4H2,1H3,(H,11,12)
InChIKey
RJFITWAKMVXQIU-UHFFFAOYSA-N
Compound name
2-[(5-bromothiophene-2-carbonyl)-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.94083 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.948106 147.4
[M+Na]+ 299.930048 158.3
[M-H]- 275.933554 154.1
[M+NH4]+ 294.974653 168.9
[M+K]+ 315.903988 148.0
[M+H-H2O]+ 259.938090 147.0
[M+HCOO]- 321.939031 164.3
[M+CH3COO]- 335.954681 194.1
[M+Na-2H]- 297.915496 148.9
[M]+ 276.94028142 168.6
[M]- 276.94137858 168.6
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.