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]+ 325.11828 182.1
[M+Na]+ 347.10022 188.3
[M-H]- 323.10372 185.1
[M+NH4]+ 342.14482 192.8
[M+K]+ 363.07416 183.0
[M+H-H2O]+ 307.10826 166.9
[M+HCOO]- 369.10920 200.0
[M+CH3COO]- 383.12485 212.2
[M+Na-2H]- 345.08567 184.4
[M]+ 324.11045 176.8
[M]- 324.11155 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.