CID 70656253

1297537-35-9

Structural Information

Molecular Formula
C15H14ClN3O
SMILES
C1CCOC(C1)N2C(=CC=N2)C3=CC(=C(C=C3)C#N)Cl
InChI
InChI=1S/C15H14ClN3O/c16-13-9-11(4-5-12(13)10-17)14-6-7-18-19(14)15-3-1-2-8-20-15/h4-7,9,15H,1-3,8H2
InChIKey
NLPVLRRBVJWADT-UHFFFAOYSA-N
Compound name
2-chloro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

287.08255 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08983 163.6
[M+Na]+ 310.07177 173.9
[M-H]- 286.07527 168.3
[M+NH4]+ 305.11637 175.6
[M+K]+ 326.04571 166.8
[M+H-H2O]+ 270.07981 147.5
[M+HCOO]- 332.08075 174.2
[M+CH3COO]- 346.09640 173.0
[M+Na-2H]- 308.05722 165.1
[M]+ 287.08200 157.6
[M]- 287.08310 157.6
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