CID 331977

76383-21-6

Structural Information

Molecular Formula
C16H14N2O2S2
SMILES
C1=CC=C(C(=C1)C=NC2=CC3=C(C=C2)N=C(S3)SCCO)O
InChI
InChI=1S/C16H14N2O2S2/c19-7-8-21-16-18-13-6-5-12(9-15(13)22-16)17-10-11-3-1-2-4-14(11)20/h1-6,9-10,19-20H,7-8H2
InChIKey
UAFACBBWDIKVJR-UHFFFAOYSA-N
Compound name
2-[[2-(2-hydroxyethylsulfanyl)-1,3-benzothiazol-6-yl]iminomethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.04968 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.05696 170.3
[M+Na]+ 353.03890 181.0
[M-H]- 329.04240 176.0
[M+NH4]+ 348.08350 186.2
[M+K]+ 369.01284 173.3
[M+H-H2O]+ 313.04694 163.9
[M+HCOO]- 375.04788 184.7
[M+CH3COO]- 389.06353 181.7
[M+Na-2H]- 351.02435 173.0
[M]+ 330.04913 175.9
[M]- 330.05023 175.9
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

No patent data available for this compound.