CID 592520

5-(3-chlorophenyl)-2h-tetrazole

Structural Information

Molecular Formula
C7H5ClN4
SMILES
C1=CC(=CC(=C1)Cl)C2=NNN=N2
InChI
InChI=1S/C7H5ClN4/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChIKey
OLEWPGUJZBDDKJ-UHFFFAOYSA-N
Compound name
5-(3-chlorophenyl)-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

120
Patents

180.02028 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.027556 133.6
[M+Na]+ 203.009498 144.4
[M-H]- 179.013004 133.8
[M+NH4]+ 198.054103 149.9
[M+K]+ 218.983438 139.2
[M+H-H2O]+ 163.017540 124.6
[M+HCOO]- 225.018481 149.3
[M+CH3COO]- 239.034131 146.2
[M+Na-2H]- 200.994946 140.8
[M]+ 180.01973142 133.2
[M]- 180.02082858 133.2
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