CID 12060391

24851-73-8

Structural Information

Molecular Formula
C14H9NO2S
SMILES
C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)C(=O)O
InChI
InChI=1S/C14H9NO2S/c16-14(17)10-6-7-12-11(8-10)15-13(18-12)9-4-2-1-3-5-9/h1-8H,(H,16,17)
InChIKey
TYWPDVVKWKYPFW-UHFFFAOYSA-N
Compound name
2-phenyl-1,3-benzothiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

255.0354 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04268 153.8
[M+Na]+ 278.02462 164.8
[M-H]- 254.02812 160.2
[M+NH4]+ 273.06922 172.4
[M+K]+ 293.99856 159.5
[M+H-H2O]+ 238.03266 147.4
[M+HCOO]- 300.03360 172.2
[M+CH3COO]- 314.04925 167.1
[M+Na-2H]- 276.01007 157.6
[M]+ 255.03485 157.5
[M]- 255.03595 157.5
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