CID 3050581

66760-20-1

Structural Information

Molecular Formula
C11H10ClN3O2
SMILES
C1=CC(=CC=C1C(=O)OCCN2C=NC=N2)Cl
InChI
InChI=1S/C11H10ClN3O2/c12-10-3-1-9(2-4-10)11(16)17-6-5-15-8-13-7-14-15/h1-4,7-8H,5-6H2
InChIKey
DYQIDVPSGGVAEA-UHFFFAOYSA-N
Compound name
2-(1,2,4-triazol-1-yl)ethyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.04616 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.05344 152.1
[M+Na]+ 274.03538 161.4
[M-H]- 250.03888 154.8
[M+NH4]+ 269.07998 167.4
[M+K]+ 290.00932 157.2
[M+H-H2O]+ 234.04342 143.0
[M+HCOO]- 296.04436 169.1
[M+CH3COO]- 310.06001 189.4
[M+Na-2H]- 272.02083 156.6
[M]+ 251.04561 156.0
[M]- 251.04671 156.0
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.