CID 4962488

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C9H7NO4S2
SMILES
C1=CC=C2C(=C1)C(=NS2(=O)=O)SCC(=O)O
InChI
InChI=1S/C9H7NO4S2/c11-8(12)5-15-9-6-3-1-2-4-7(6)16(13,14)10-9/h1-4H,5H2,(H,11,12)
InChIKey
LYHWDWXFGPHJOQ-UHFFFAOYSA-N
Compound name
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.98166 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.98894 149.7
[M+Na]+ 279.97088 161.0
[M-H]- 255.97438 152.3
[M+NH4]+ 275.01548 170.3
[M+K]+ 295.94482 156.6
[M+H-H2O]+ 239.97892 145.8
[M+HCOO]- 301.97986 161.8
[M+CH3COO]- 315.99551 185.3
[M+Na-2H]- 277.95633 153.0
[M]+ 256.98111 155.6
[M]- 256.98221 155.6
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

No patent data available for this compound.