CID 723349

2-(n-methyl4-bromobenzenesulfonamido)acetic acid

Structural Information

Molecular Formula
C9H10BrNO4S
SMILES
CN(CC(=O)O)S(=O)(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C9H10BrNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)
InChIKey
PEINVNOSCFNBIB-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

306.9514 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.95868 147.7
[M+Na]+ 329.94062 158.4
[M-H]- 305.94412 154.2
[M+NH4]+ 324.98522 166.2
[M+K]+ 345.91456 147.5
[M+H-H2O]+ 289.94866 147.1
[M+HCOO]- 351.94960 163.5
[M+CH3COO]- 365.96525 198.3
[M+Na-2H]- 327.92607 153.1
[M]+ 306.95085 169.5
[M]- 306.95195 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.