CID 462937

Schembl7015426

Structural Information

Molecular Formula
C15H11NO3S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)CC(=O)O
InChI
InChI=1S/C15H11NO3S/c17-14(18)9-10-5-7-11(8-6-10)16-15(19)12-3-1-2-4-13(12)20-16/h1-8H,9H2,(H,17,18)
InChIKey
OLDRHEVGLNOYKN-UHFFFAOYSA-N
Compound name
2-[4-(3-oxo-1,2-benzothiazol-2-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

285.04596 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.053236 161.5
[M+Na]+ 308.035178 172.8
[M-H]- 284.038684 168.1
[M+NH4]+ 303.079783 179.0
[M+K]+ 324.009118 167.4
[M+H-H2O]+ 268.043220 155.0
[M+HCOO]- 330.044161 179.9
[M+CH3COO]- 344.059811 174.4
[M+Na-2H]- 306.020626 164.1
[M]+ 285.04541142 166.6
[M]- 285.04650858 166.6
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