CID 2826731

Pittsburgh compound b

Structural Information

Molecular Formula
C14H12N2OS
SMILES
[11CH3]NC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O
InChI
InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3/i1-1
InChIKey
ZQAQXZBSGZUUNL-BJUDXGSMSA-N
Compound name
2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

981
References

1900
Patents

255.07846 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08574 153.3
[M+Na]+ 278.06768 164.5
[M-H]- 254.07118 159.8
[M+NH4]+ 273.11228 172.1
[M+K]+ 294.04162 158.5
[M+H-H2O]+ 238.07572 146.7
[M+HCOO]- 300.07666 173.3
[M+CH3COO]- 314.09231 166.6
[M+Na-2H]- 276.05313 158.2
[M]+ 255.07791 156.7
[M]- 255.07901 156.7
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