CID 3043280

Brn 0998204

Structural Information

Molecular Formula
C11H9N5S
SMILES
C1=CC=C(C=C1)C2=NC(=CS2)CC3=NNN=N3
InChI
InChI=1S/C11H9N5S/c1-2-4-8(5-3-1)11-12-9(7-17-11)6-10-13-15-16-14-10/h1-5,7H,6H2,(H,13,14,15,16)
InChIKey
BGWXMWOWKLUMHO-UHFFFAOYSA-N
Compound name
2-phenyl-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.05786 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.065136 149.1
[M+Na]+ 266.047078 161.4
[M-H]- 242.050584 153.1
[M+NH4]+ 261.091683 163.6
[M+K]+ 282.021018 155.7
[M+H-H2O]+ 226.055120 140.2
[M+HCOO]- 288.056061 166.3
[M+CH3COO]- 302.071711 161.6
[M+Na-2H]- 264.032526 151.6
[M]+ 243.05731142 151.4
[M]- 243.05840858 151.4
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.