CID 101367

Carbanilic acid, 3-chloro-, 2-butenylene ester

Structural Information

Molecular Formula
C18H14Cl2N2O4
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCOC(=O)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C18H14Cl2N2O4/c19-13-5-3-7-15(11-13)21-17(23)25-9-1-2-10-26-18(24)22-16-8-4-6-14(20)12-16/h3-8,11-12H,9-10H2,(H,21,23)(H,22,24)
InChIKey
PXWJNTIDFAQYNZ-UHFFFAOYSA-N
Compound name
4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl N-(3-chlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.03305 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.04033 191.0
[M+Na]+ 415.02227 200.4
[M-H]- 391.02577 194.4
[M+NH4]+ 410.06687 201.5
[M+K]+ 430.99621 192.5
[M+H-H2O]+ 375.03031 178.4
[M+HCOO]- 437.03125 200.8
[M+CH3COO]- 451.04690 221.2
[M+Na-2H]- 413.00772 191.4
[M]+ 392.03250 190.3
[M]- 392.03360 190.3
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.