CID 5014629

1008243-95-5

Structural Information

Molecular Formula
C9H10BrNO5S
SMILES
C1=CC(=CC=C1S(=O)(=O)NC(CO)C(=O)O)Br
InChI
InChI=1S/C9H10BrNO5S/c10-6-1-3-7(4-2-6)17(15,16)11-8(5-12)9(13)14/h1-4,8,11-12H,5H2,(H,13,14)
InChIKey
ZNIKCDQUKAIUGM-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.94632 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.95360 151.1
[M+Na]+ 345.93554 160.4
[M-H]- 321.93904 154.5
[M+NH4]+ 340.98014 167.3
[M+K]+ 361.90948 148.2
[M+H-H2O]+ 305.94358 150.4
[M+HCOO]- 367.94452 164.1
[M+CH3COO]- 381.96017 195.9
[M+Na-2H]- 343.92099 155.7
[M]+ 322.94577 170.5
[M]- 322.94687 170.5
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.