CID 374735

Nsc652927

Structural Information

Molecular Formula
C16H12N4OS
SMILES
COC1=CC=C(C=C1)N2C=NN=C2C3=NSC4=CC=CC=C43
InChI
InChI=1S/C16H12N4OS/c1-21-12-8-6-11(7-9-12)20-10-17-18-16(20)15-13-4-2-3-5-14(13)22-19-15/h2-10H,1H3
InChIKey
YIJFSVQLPSTVEN-UHFFFAOYSA-N
Compound name
3-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-1,2-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.07318 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08046 168.3
[M+Na]+ 331.06240 181.7
[M-H]- 307.06590 176.2
[M+NH4]+ 326.10700 183.5
[M+K]+ 347.03634 175.8
[M+H-H2O]+ 291.07044 159.7
[M+HCOO]- 353.07138 186.8
[M+CH3COO]- 367.08703 181.1
[M+Na-2H]- 329.04785 170.3
[M]+ 308.07263 174.7
[M]- 308.07373 174.7
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.