CID 139026788

2-amino-3-(2,5-dichloro-4-methylthiophene-3-sulfonamido)propanoic acid hydrochloride

Structural Information

Molecular Formula
C8H10Cl2N2O4S2
SMILES
CC1=C(SC(=C1S(=O)(=O)NCC(C(=O)O)N)Cl)Cl
InChI
InChI=1S/C8H10Cl2N2O4S2/c1-3-5(7(10)17-6(3)9)18(15,16)12-2-4(11)8(13)14/h4,12H,2,11H2,1H3,(H,13,14)
InChIKey
COWXAAGSVZSKFX-UHFFFAOYSA-N
Compound name
2-amino-3-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

331.9459 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.95318 166.5
[M+Na]+ 354.93512 174.5
[M-H]- 330.93862 168.7
[M+NH4]+ 349.97972 182.5
[M+K]+ 370.90906 168.1
[M+H-H2O]+ 314.94316 163.7
[M+HCOO]- 376.94410 169.0
[M+CH3COO]- 390.95975 203.2
[M+Na-2H]- 352.92057 164.3
[M]+ 331.94535 170.7
[M]- 331.94645 170.7
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