CID 3043289

Brn 1020575

Structural Information

Molecular Formula
C12H9N5O2S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NC(=CS3)CC4=NNN=N4
InChI
InChI=1S/C12H9N5O2S/c1-2-9-10(19-6-18-9)3-7(1)12-13-8(5-20-12)4-11-14-16-17-15-11/h1-3,5H,4,6H2,(H,14,15,16,17)
InChIKey
FPGBMTLCRIITFW-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-4-(2H-tetrazol-5-ylmethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0477 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.05498 156.9
[M+Na]+ 310.03692 170.0
[M-H]- 286.04042 163.9
[M+NH4]+ 305.08152 170.1
[M+K]+ 326.01086 168.0
[M+H-H2O]+ 270.04496 150.5
[M+HCOO]- 332.04590 172.3
[M+CH3COO]- 346.06155 169.8
[M+Na-2H]- 308.02237 157.2
[M]+ 287.04715 162.6
[M]- 287.04825 162.6
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.