CID 39869866

3-chloro-4-cyclopropyl-5-phenyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C11H10ClN3
SMILES
C1CC1N2C(=NN=C2Cl)C3=CC=CC=C3
InChI
InChI=1S/C11H10ClN3/c12-11-14-13-10(15(11)9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey
GDXCJGLPQJTZMQ-UHFFFAOYSA-N
Compound name
3-chloro-4-cyclopropyl-5-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.05632 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06360 150.5
[M+Na]+ 242.04554 162.4
[M-H]- 218.04904 156.6
[M+NH4]+ 237.09014 162.6
[M+K]+ 258.01948 156.1
[M+H-H2O]+ 202.05358 141.2
[M+HCOO]- 264.05452 168.4
[M+CH3COO]- 278.07017 162.8
[M+Na-2H]- 240.03099 154.9
[M]+ 219.05577 153.8
[M]- 219.05687 153.8
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

No patent data available for this compound.