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]+ 220.063596 150.5
[M+Na]+ 242.045538 162.4
[M-H]- 218.049044 156.6
[M+NH4]+ 237.090143 162.6
[M+K]+ 258.019478 156.1
[M+H-H2O]+ 202.053580 141.2
[M+HCOO]- 264.054521 168.4
[M+CH3COO]- 278.070171 162.8
[M+Na-2H]- 240.030986 154.9
[M]+ 219.05577142 153.8
[M]- 219.05686858 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.