CID 146049445

2411180-64-6

Structural Information

Molecular Formula
C8H10BrNO2S
SMILES
COC(=O)[C@@H](CC1=CSC(=C1)Br)N
InChI
InChI=1S/C8H10BrNO2S/c1-12-8(11)6(10)2-5-3-7(9)13-4-5/h3-4,6H,2,10H2,1H3/t6-/m1/s1
InChIKey
IYPKONHHBJUJIU-ZCFIWIBFSA-N
Compound name
methyl (2R)-2-amino-3-(5-bromothiophen-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.96155 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.968826 146.0
[M+Na]+ 285.950768 157.2
[M-H]- 261.954274 152.2
[M+NH4]+ 280.995373 168.1
[M+K]+ 301.924708 146.1
[M+H-H2O]+ 245.958810 145.6
[M+HCOO]- 307.959751 162.9
[M+CH3COO]- 321.975401 191.6
[M+Na-2H]- 283.936216 147.3
[M]+ 262.96100142 166.2
[M]- 262.96209858 166.2
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.