CID 9588825

Brn 5829814

Structural Information

Molecular Formula
C16H16ClN3O3
SMILES
C#CCO/N=C/C1=CCCN(C1)OC(=O)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H16ClN3O3/c1-2-10-22-18-11-13-4-3-9-20(12-13)23-16(21)19-15-7-5-14(17)6-8-15/h1,4-8,11H,3,9-10,12H2,(H,19,21)/b18-11+
InChIKey
VWFLYEBUYPPRGE-WOJGMQOQSA-N
Compound name
[5-[(E)-prop-2-ynoxyiminomethyl]-3,6-dihydro-2H-pyridin-1-yl] N-(4-chlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.088 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09528 175.7
[M+Na]+ 356.07722 183.7
[M-H]- 332.08072 178.8
[M+NH4]+ 351.12182 186.9
[M+K]+ 372.05116 177.4
[M+H-H2O]+ 316.08526 161.0
[M+HCOO]- 378.08620 188.6
[M+CH3COO]- 392.10185 216.4
[M+Na-2H]- 354.06267 177.7
[M]+ 333.08745 171.8
[M]- 333.08855 171.8
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.