CID 6437504

4ck3ml80p7

Structural Information

Molecular Formula
C21H35N3O4
SMILES
CCCCC(CC)COC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCN(C)C
InChI
InChI=1S/C21H35N3O4/c1-6-8-9-17(7-2)15-28-20(25)22-18-11-10-16(3)19(14-18)23-21(26)27-13-12-24(4)5/h10-11,14,17H,6-9,12-13,15H2,1-5H3,(H,22,25)(H,23,26)
InChIKey
YWXZEPDONGEMEM-UHFFFAOYSA-N
Compound name
2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

393.26276 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.27004 201.8
[M+Na]+ 416.25198 203.1
[M-H]- 392.25548 205.4
[M+NH4]+ 411.29658 212.9
[M+K]+ 432.22592 202.7
[M+H-H2O]+ 376.26002 192.5
[M+HCOO]- 438.26096 224.1
[M+CH3COO]- 452.27661 234.6
[M+Na-2H]- 414.23743 198.9
[M]+ 393.26221 207.8
[M]- 393.26331 207.8
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.