CID 93918

58030-58-3

Structural Information

Molecular Formula
C13H8Cl2N4O2S
SMILES
C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC3=NNN=N3)Cl)Cl
InChI
InChI=1S/C13H8Cl2N4O2S/c14-11-7(13(20)9-2-1-5-22-9)3-4-8(12(11)15)21-6-10-16-18-19-17-10/h1-5H,6H2,(H,16,17,18,19)
InChIKey
BMJHIHGNLQCIRO-UHFFFAOYSA-N
Compound name
[2,3-dichloro-4-(2H-tetrazol-5-ylmethoxy)phenyl]-thiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

353.9745 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.98178 172.7
[M+Na]+ 376.96372 185.3
[M-H]- 352.96722 177.6
[M+NH4]+ 372.00832 185.3
[M+K]+ 392.93766 178.5
[M+H-H2O]+ 336.97176 164.5
[M+HCOO]- 398.97270 179.9
[M+CH3COO]- 412.98835 183.7
[M+Na-2H]- 374.94917 170.9
[M]+ 353.97395 179.8
[M]- 353.97505 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.