CID 344461

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

Structural Information

Molecular Formula
C17H26N2O4
SMILES
CCCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCCC
InChI
InChI=1S/C17H26N2O4/c1-4-6-10-22-16(20)18-14-9-8-13(3)15(12-14)19-17(21)23-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKey
KOBZWUMLQLKNMP-UHFFFAOYSA-N
Compound name
butyl N-[3-(butoxycarbonylamino)-4-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

114
Patents

322.18927 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.196546 179.2
[M+Na]+ 345.178488 183.2
[M-H]- 321.181994 182.1
[M+NH4]+ 340.223093 193.1
[M+K]+ 361.152428 181.5
[M+H-H2O]+ 305.186530 171.1
[M+HCOO]- 367.187471 202.4
[M+CH3COO]- 381.203121 213.3
[M+Na-2H]- 343.163936 179.9
[M]+ 322.18872142 183.9
[M]- 322.18981858 183.9
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