CID 5463760

Butanedioic acid, (2-benzothiazolylthio)-

Structural Information

Molecular Formula
C11H9NO4S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SC(CC(=O)O)C(=O)O
InChI
InChI=1S/C11H9NO4S2/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H,13,14)(H,15,16)
InChIKey
KRDSXENYLDIORL-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

495
Patents

282.9973 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.00458 158.4
[M+Na]+ 305.98652 166.6
[M-H]- 281.99002 159.2
[M+NH4]+ 301.03112 174.8
[M+K]+ 321.96046 162.2
[M+H-H2O]+ 265.99456 153.4
[M+HCOO]- 327.99550 167.5
[M+CH3COO]- 342.01115 190.8
[M+Na-2H]- 303.97197 158.4
[M]+ 282.99675 163.2
[M]- 282.99785 163.2
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