CID 3499764

N,n'-bis(4-chlorophenoxycarbonyl)-4-methyl-1,3-phenylenediamine

Structural Information

Molecular Formula
C21H16Cl2N2O4
SMILES
CC1=C(C=C(C=C1)NC(=O)OC2=CC=C(C=C2)Cl)NC(=O)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H16Cl2N2O4/c1-13-2-7-16(24-20(26)28-17-8-3-14(22)4-9-17)12-19(13)25-21(27)29-18-10-5-15(23)6-11-18/h2-12H,1H3,(H,24,26)(H,25,27)
InChIKey
IFRNSPYXENSBIG-UHFFFAOYSA-N
Compound name
(4-chlorophenyl) N-[3-[(4-chlorophenoxy)carbonylamino]-4-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.0487 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.05598 197.2
[M+Na]+ 453.03792 204.9
[M-H]- 429.04142 206.6
[M+NH4]+ 448.08252 207.6
[M+K]+ 469.01186 199.1
[M+H-H2O]+ 413.04596 188.9
[M+HCOO]- 475.04690 212.2
[M+CH3COO]- 489.06255 227.1
[M+Na-2H]- 451.02337 198.7
[M]+ 430.04815 203.3
[M]- 430.04925 203.3
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.