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]+ 244.06514 149.1
[M+Na]+ 266.04708 161.4
[M-H]- 242.05058 153.1
[M+NH4]+ 261.09168 163.6
[M+K]+ 282.02102 155.7
[M+H-H2O]+ 226.05512 140.2
[M+HCOO]- 288.05606 166.3
[M+CH3COO]- 302.07171 161.6
[M+Na-2H]- 264.03253 151.6
[M]+ 243.05731 151.4
[M]- 243.05841 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.