CID 510585

4-(2-methyl-1,1-dioxo-3h-1,2-benzothiazol-3-yl)phenol

Structural Information

Molecular Formula
C14H13NO3S
SMILES
CN1C(C2=CC=CC=C2S1(=O)=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C14H13NO3S/c1-15-14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)19(15,17)18/h2-9,14,16H,1H3
InChIKey
RVUSNJHQKZUJCT-UHFFFAOYSA-N
Compound name
4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

275.0616 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06888 158.1
[M+Na]+ 298.05082 170.0
[M-H]- 274.05432 164.6
[M+NH4]+ 293.09542 178.3
[M+K]+ 314.02476 164.9
[M+H-H2O]+ 258.05886 152.4
[M+HCOO]- 320.05980 175.0
[M+CH3COO]- 334.07545 171.3
[M+Na-2H]- 296.03627 161.3
[M]+ 275.06105 161.6
[M]- 275.06215 161.6
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

patents stripe