CID 2802159

29401-60-3

Structural Information

Molecular Formula
C7H5NO3S3
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)SC(=S)N2
InChI
InChI=1S/C7H5NO3S3/c9-14(10,11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)(H,9,10,11)
InChIKey
BQWXNGQUOGGJAU-UHFFFAOYSA-N
Compound name
2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

246.94316 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.95044 148.9
[M+Na]+ 269.93238 161.4
[M-H]- 245.93588 149.8
[M+NH4]+ 264.97698 167.2
[M+K]+ 285.90632 153.5
[M+H-H2O]+ 229.94042 145.4
[M+HCOO]- 291.94136 155.0
[M+CH3COO]- 305.95701 160.6
[M+Na-2H]- 267.91783 152.1
[M]+ 246.94261 151.2
[M]- 246.94371 151.2
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