CID 139596754

Dtxsid301028676

Structural Information

Molecular Formula
C14H16ClN3O2
SMILES
CC1=C(C(=CC=C1)CO)N(CN2C=CC=N2)C(=O)CCl
InChI
InChI=1S/C14H16ClN3O2/c1-11-4-2-5-12(9-19)14(11)18(13(20)8-15)10-17-7-3-6-16-17/h2-7,19H,8-10H2,1H3
InChIKey
QHEFZTMTEYPSAP-UHFFFAOYSA-N
Compound name
2-chloro-N-[2-(hydroxymethyl)-6-methylphenyl]-N-(pyrazol-1-ylmethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

293.0931 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10038 166.2
[M+Na]+ 316.08232 174.0
[M-H]- 292.08582 170.5
[M+NH4]+ 311.12692 181.2
[M+K]+ 332.05626 169.7
[M+H-H2O]+ 276.09036 157.8
[M+HCOO]- 338.09130 183.8
[M+CH3COO]- 352.10695 202.4
[M+Na-2H]- 314.06777 168.0
[M]+ 293.09255 170.1
[M]- 293.09365 170.1
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

No patent data available for this compound.