CID 11058493

Dtxsid10453664

Structural Information

Molecular Formula
C9H10Br2N2O4S
SMILES
C1=CC(=C(C=C1NC(=O)C(CBr)Br)N)S(=O)(=O)O
InChI
InChI=1S/C9H10Br2N2O4S/c10-4-6(11)9(14)13-5-1-2-8(7(12)3-5)18(15,16)17/h1-3,6H,4,12H2,(H,13,14)(H,15,16,17)
InChIKey
MIFDYUOJMHTGQO-UHFFFAOYSA-N
Compound name
2-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

399.8728 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.88008 149.6
[M+Na]+ 422.86202 158.2
[M-H]- 398.86552 154.2
[M+NH4]+ 417.90662 163.9
[M+K]+ 438.83596 140.6
[M+H-H2O]+ 382.87006 154.8
[M+HCOO]- 444.87100 159.5
[M+CH3COO]- 458.88665 215.3
[M+Na-2H]- 420.84747 153.6
[M]+ 399.87225 182.6
[M]- 399.87335 182.6
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

patents stripe