CID 247567

2-butyne-1,4-diol dicarbanilate

Structural Information

Molecular Formula
C18H16N2O4
SMILES
C1=CC=C(C=C1)NC(=O)OCC#CCOC(=O)NC2=CC=CC=C2
InChI
InChI=1S/C18H16N2O4/c21-17(19-15-9-3-1-4-10-15)23-13-7-8-14-24-18(22)20-16-11-5-2-6-12-16/h1-6,9-12H,13-14H2,(H,19,21)(H,20,22)
InChIKey
RULCWOHYYYFGED-UHFFFAOYSA-N
Compound name
4-(phenylcarbamoyloxy)but-2-ynyl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.111 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.118276 182.1
[M+Na]+ 347.100218 188.3
[M-H]- 323.103724 185.1
[M+NH4]+ 342.144823 192.8
[M+K]+ 363.074158 183.0
[M+H-H2O]+ 307.108260 166.9
[M+HCOO]- 369.109201 200.0
[M+CH3COO]- 383.124851 212.2
[M+Na-2H]- 345.085666 184.4
[M]+ 324.11045142 176.8
[M]- 324.11154858 176.8
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.