CID 3043288

Brn 1025205

Structural Information

Molecular Formula
C13H13N5O2S
SMILES
COC1=C(C=C(C=C1)C2=NC(=CS2)CC3=NNN=N3)OC
InChI
InChI=1S/C13H13N5O2S/c1-19-10-4-3-8(5-11(10)20-2)13-14-9(7-21-13)6-12-15-17-18-16-12/h3-5,7H,6H2,1-2H3,(H,15,16,17,18)
InChIKey
DHYHEJDJHVWFTD-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.079 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08628 165.1
[M+Na]+ 326.06822 177.5
[M-H]- 302.07172 169.6
[M+NH4]+ 321.11282 177.4
[M+K]+ 342.04216 172.3
[M+H-H2O]+ 286.07626 156.2
[M+HCOO]- 348.07720 182.0
[M+CH3COO]- 362.09285 176.9
[M+Na-2H]- 324.05367 165.4
[M]+ 303.07845 171.4
[M]- 303.07955 171.4
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.