CID 3043286

Brn 1018717

Structural Information

Molecular Formula
C12H11N5OS
SMILES
COC1=CC=CC(=C1)C2=NC(=CS2)CC3=NNN=N3
InChI
InChI=1S/C12H11N5OS/c1-18-10-4-2-3-8(5-10)12-13-9(7-19-12)6-11-14-16-17-15-11/h2-5,7H,6H2,1H3,(H,14,15,16,17)
InChIKey
IXRXMIPLLPTWQS-UHFFFAOYSA-N
Compound name
2-(3-methoxyphenyl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.06842 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.075696 157.2
[M+Na]+ 296.057638 169.6
[M-H]- 272.061144 161.4
[M+NH4]+ 291.102243 170.6
[M+K]+ 312.031578 164.1
[M+H-H2O]+ 256.065680 148.3
[M+HCOO]- 318.066621 174.3
[M+CH3COO]- 332.082271 169.4
[M+Na-2H]- 294.043086 158.5
[M]+ 273.06787142 161.5
[M]- 273.06896858 161.5
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.