CID 534197

Zinc04335903

Structural Information

Molecular Formula
C15H11ClN2O3
SMILES
C#CCOC(=O)NC1=CN=C(C=C1)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H11ClN2O3/c1-2-9-20-15(19)18-12-5-8-14(17-10-12)21-13-6-3-11(16)4-7-13/h1,3-8,10H,9H2,(H,18,19)
InChIKey
QCPPOVGYRGYDOY-UHFFFAOYSA-N
Compound name
prop-2-ynyl N-[6-(4-chlorophenoxy)-3-pyridinyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

302.0458 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.053076 167.5
[M+Na]+ 325.035018 177.9
[M-H]- 301.038524 170.1
[M+NH4]+ 320.079623 179.6
[M+K]+ 341.008958 171.1
[M+H-H2O]+ 285.043060 153.4
[M+HCOO]- 347.044001 180.8
[M+CH3COO]- 361.059651 207.7
[M+Na-2H]- 323.020466 170.8
[M]+ 302.04525142 165.4
[M]- 302.04634858 165.4
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