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]+ 277.94811 147.4
[M+Na]+ 299.93005 158.3
[M-H]- 275.93355 154.1
[M+NH4]+ 294.97465 168.9
[M+K]+ 315.90399 148.0
[M+H-H2O]+ 259.93809 147.0
[M+HCOO]- 321.93903 164.3
[M+CH3COO]- 335.95468 194.1
[M+Na-2H]- 297.91550 148.9
[M]+ 276.94028 168.6
[M]- 276.94138 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.