CID 80525

6295-57-4

Structural Information

Molecular Formula
C9H7NO2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC(=O)O
InChI
InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)
InChIKey
ZZUQWNYNSKJLPI-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

344
Patents

224.99182 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.99910 143.6
[M+Na]+ 247.98104 155.4
[M+NH4]+ 243.02564 152.6
[M+K]+ 263.95498 147.4
[M-H]- 223.98454 145.0
[M+Na-2H]- 245.96649 148.3
[M]+ 224.99127 146.6
[M]- 224.99237 146.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe