CID 586606

4-(4-chlorophenyl)-1,2,5-oxadiazol-3-amine

Structural Information

Molecular Formula
C8H6ClN3O
SMILES
C1=CC(=CC=C1C2=NON=C2N)Cl
InChI
InChI=1S/C8H6ClN3O/c9-6-3-1-5(2-4-6)7-8(10)12-13-11-7/h1-4H,(H2,10,12)
InChIKey
NLEBVIVMWGDDRK-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1,2,5-oxadiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

195.01994 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.02722 137.9
[M+Na]+ 218.00916 148.8
[M-H]- 194.01266 142.7
[M+NH4]+ 213.05376 155.5
[M+K]+ 233.98310 145.4
[M+H-H2O]+ 178.01720 130.5
[M+HCOO]- 240.01814 157.3
[M+CH3COO]- 254.03379 151.8
[M+Na-2H]- 215.99461 144.5
[M]+ 195.01939 139.6
[M]- 195.02049 139.6
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