CID 162716862

2-amino-3-[2,5-dichloro-4-(trifluoromethyl)thiophene-3-sulfonamido]propanoic acid hydrochloride

Structural Information

Molecular Formula
C8H7Cl2F3N2O4S2
SMILES
C(C(C(=O)O)N)NS(=O)(=O)C1=C(SC(=C1C(F)(F)F)Cl)Cl
InChI
InChI=1S/C8H7Cl2F3N2O4S2/c9-5-3(8(11,12)13)4(6(10)20-5)21(18,19)15-1-2(14)7(16)17/h2,15H,1,14H2,(H,16,17)
InChIKey
FUKQERBGKSKKTJ-UHFFFAOYSA-N
Compound name
2-amino-3-[[2,5-dichloro-4-(trifluoromethyl)thiophen-3-yl]sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

385.91763 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.92491 168.6
[M+Na]+ 408.90685 176.6
[M-H]- 384.91035 166.8
[M+NH4]+ 403.95145 182.2
[M+K]+ 424.88079 169.8
[M+H-H2O]+ 368.91489 163.5
[M+HCOO]- 430.91583 166.9
[M+CH3COO]- 444.93148 210.7
[M+Na-2H]- 406.89230 166.7
[M]+ 385.91708 169.2
[M]- 385.91818 169.2
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

patents stripe