CID 3043285

Brn 1006203

Structural Information

Molecular Formula
C12H11N5S
SMILES
CC1=CC=C(C=C1)C2=NC(=CS2)CC3=NNN=N3
InChI
InChI=1S/C12H11N5S/c1-8-2-4-9(5-3-8)12-13-10(7-18-12)6-11-14-16-17-15-11/h2-5,7H,6H2,1H3,(H,14,15,16,17)
InChIKey
QQGGFDMCJUYMGJ-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.07352 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.08080 154.4
[M+Na]+ 280.06274 169.3
[M+NH4]+ 275.10734 161.8
[M+K]+ 296.03668 164.1
[M-H]- 256.06624 157.5
[M+Na-2H]- 278.04819 163.6
[M]+ 257.07297 157.8
[M]- 257.07407 157.8
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.