CID 66870

Diphenyl (methylenedi-4,1-phenylene)-dicarbamate

Structural Information

Molecular Formula
C27H22N2O4
SMILES
C1=CC=C(C=C1)OC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)OC4=CC=CC=C4
InChI
InChI=1S/C27H22N2O4/c30-26(32-24-7-3-1-4-8-24)28-22-15-11-20(12-16-22)19-21-13-17-23(18-14-21)29-27(31)33-25-9-5-2-6-10-25/h1-18H,19H2,(H,28,30)(H,29,31)
InChIKey
LKYATCXVAUHHMS-UHFFFAOYSA-N
Compound name
phenyl N-[4-[[4-(phenoxycarbonylamino)phenyl]methyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

50
Patents

438.15796 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16524 205.4
[M+Na]+ 461.14718 208.1
[M-H]- 437.15068 216.9
[M+NH4]+ 456.19178 212.2
[M+K]+ 477.12112 203.3
[M+H-H2O]+ 421.15522 193.0
[M+HCOO]- 483.15616 228.5
[M+CH3COO]- 497.17181 231.1
[M+Na-2H]- 459.13263 208.8
[M]+ 438.15741 205.1
[M]- 438.15851 205.1
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