CID 20118938

3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]benzonitrile

Structural Information

Molecular Formula
C10H6ClN3O
SMILES
C1=CC(=CC(=C1)C2=NN=C(O2)CCl)C#N
InChI
InChI=1S/C10H6ClN3O/c11-5-9-13-14-10(15-9)8-3-1-2-7(4-8)6-12/h1-4H,5H2
InChIKey
VXBGMUZLSIALKT-UHFFFAOYSA-N
Compound name
3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

219.01994 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.02722 142.9
[M+Na]+ 242.00916 155.4
[M-H]- 218.01266 146.0
[M+NH4]+ 237.05376 157.9
[M+K]+ 257.98310 150.6
[M+H-H2O]+ 202.01720 128.1
[M+HCOO]- 264.01814 157.7
[M+CH3COO]- 278.03379 154.8
[M+Na-2H]- 239.99461 148.4
[M]+ 219.01939 141.1
[M]- 219.02049 141.1
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

patents stripe