CID 21942800

1368320-93-7

Structural Information

Molecular Formula
C6H6BrNO2S
SMILES
CC1=C(N=C(S1)Br)CC(=O)O
InChI
InChI=1S/C6H6BrNO2S/c1-3-4(2-5(9)10)8-6(7)11-3/h2H2,1H3,(H,9,10)
InChIKey
MLMFCUOITXQWTA-UHFFFAOYSA-N
Compound name
2-(2-bromo-5-methyl-1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

234.93027 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.93755 133.6
[M+Na]+ 257.91949 147.4
[M-H]- 233.92299 138.6
[M+NH4]+ 252.96409 156.0
[M+K]+ 273.89343 136.2
[M+H-H2O]+ 217.92753 134.4
[M+HCOO]- 279.92847 149.6
[M+CH3COO]- 293.94412 183.0
[M+Na-2H]- 255.90494 136.8
[M]+ 234.92972 154.9
[M]- 234.93082 154.9
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