CID 428359

Bu-mdi hcl

Structural Information

Molecular Formula
C16H21NO2
SMILES
CCCCC1=CC2=CC3=C(C=C2C1N(C)C)OCO3
InChI
InChI=1S/C16H21NO2/c1-4-5-6-11-7-12-8-14-15(19-10-18-14)9-13(12)16(11)17(2)3/h7-9,16H,4-6,10H2,1-3H3
InChIKey
GDMBWXQVZUIAPI-UHFFFAOYSA-N
Compound name
6-butyl-N,N-dimethyl-7H-cyclopenta[f][1,3]benzodioxol-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

259.15723 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.16451 162.7
[M+Na]+ 282.14645 170.7
[M-H]- 258.14995 170.8
[M+NH4]+ 277.19105 183.4
[M+K]+ 298.12039 170.2
[M+H-H2O]+ 242.15449 157.7
[M+HCOO]- 304.15543 184.6
[M+CH3COO]- 318.17108 203.8
[M+Na-2H]- 280.13190 166.0
[M]+ 259.15668 168.4
[M]- 259.15778 168.4
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.