CID 3049179

Lr 600

Structural Information

Molecular Formula
C22H28N2O4
SMILES
CC1(OC2=CC=CC=C2O1)CCNCCNCCC3(OC4=CC=CC=C4O3)C
InChI
InChI=1S/C22H28N2O4/c1-21(25-17-7-3-4-8-18(17)26-21)11-13-23-15-16-24-14-12-22(2)27-19-9-5-6-10-20(19)28-22/h3-10,23-24H,11-16H2,1-2H3
InChIKey
AEHKMTCEHZPOBO-UHFFFAOYSA-N
Compound name
N,N'-bis[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.2049 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.212176 190.5
[M+Na]+ 407.194118 196.6
[M-H]- 383.197624 200.7
[M+NH4]+ 402.238723 205.4
[M+K]+ 423.168058 196.5
[M+H-H2O]+ 367.202160 184.5
[M+HCOO]- 429.203101 209.0
[M+CH3COO]- 443.218751 201.0
[M+Na-2H]- 405.179566 197.3
[M]+ 384.20435142 196.9
[M]- 384.20544858 196.9
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.