CID 11673921

A 438079

Structural Information

Molecular Formula
C13H9Cl2N5
SMILES
C1=CC(=C(C(=C1)Cl)Cl)C2=NN=NN2CC3=CN=CC=C3
InChI
InChI=1S/C13H9Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7H,8H2
InChIKey
MMPAULQSJLVKHP-UHFFFAOYSA-N
Compound name
3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

113
References

110
Patents

305.0235 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.03078 164.8
[M+Na]+ 328.01272 176.5
[M-H]- 304.01622 167.2
[M+NH4]+ 323.05732 175.5
[M+K]+ 343.98666 168.7
[M+H-H2O]+ 288.02076 152.7
[M+HCOO]- 350.02170 174.2
[M+CH3COO]- 364.03735 175.2
[M+Na-2H]- 325.99817 168.9
[M]+ 305.02295 167.8
[M]- 305.02405 167.8
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

patents stripe