CID 3014558

7342-34-9

Structural Information

Molecular Formula
C7H4ClNO4S2
SMILES
C1=C(C=C(C2=C1NC(=S)O2)S(=O)(=O)O)Cl
InChI
InChI=1S/C7H4ClNO4S2/c8-3-1-4-6(13-7(14)9-4)5(2-3)15(10,11)12/h1-2H,(H,9,14)(H,10,11,12)
InChIKey
XOEYLUSDISKMGY-UHFFFAOYSA-N
Compound name
5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

264.92703 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.934306 148.8
[M+Na]+ 287.916248 162.7
[M-H]- 263.919754 152.0
[M+NH4]+ 282.960853 166.6
[M+K]+ 303.890188 156.9
[M+H-H2O]+ 247.924290 146.3
[M+HCOO]- 309.925231 155.8
[M+CH3COO]- 323.940881 182.6
[M+Na-2H]- 285.901696 153.0
[M]+ 264.92648142 155.5
[M]- 264.92757858 155.5
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

patents stripe