CID 40363

1,3-benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethylamino)ethyl)-2-methyl-, dihydrochloride

Structural Information

Molecular Formula
C16H25ClN2O2
SMILES
CCN(CC)CCNCCC1(OC2=C(O1)C=C(C=C2)Cl)C
InChI
InChI=1S/C16H25ClN2O2/c1-4-19(5-2)11-10-18-9-8-16(3)20-14-7-6-13(17)12-15(14)21-16/h6-7,12,18H,4-5,8-11H2,1-3H3
InChIKey
SROUPKUQFVTABT-UHFFFAOYSA-N
Compound name
N-[2-(5-chloro-2-methyl-1,3-benzodioxol-2-yl)ethyl]-N',N'-diethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.16046 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16774 177.4
[M+Na]+ 335.14968 184.0
[M-H]- 311.15318 183.7
[M+NH4]+ 330.19428 195.4
[M+K]+ 351.12362 182.2
[M+H-H2O]+ 295.15772 171.6
[M+HCOO]- 357.15866 195.0
[M+CH3COO]- 371.17431 213.0
[M+Na-2H]- 333.13513 182.2
[M]+ 312.15991 184.7
[M]- 312.16101 184.7
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.