CID 91407

Spasmolytol

Structural Information

Molecular Formula
C14H21Br2NO2
SMILES
CCN(CC)CCOCC1=C(C(=CC(=C1)Br)Br)OC
InChI
InChI=1S/C14H21Br2NO2/c1-4-17(5-2)6-7-19-10-11-8-12(15)9-13(16)14(11)18-3/h8-9H,4-7,10H2,1-3H3
InChIKey
NPKOWFSBIXNSIE-UHFFFAOYSA-N
Compound name
2-[(3,5-dibromo-2-methoxyphenyl)methoxy]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

575
Patents

392.9939 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00118 166.3
[M+Na]+ 415.98312 175.3
[M-H]- 391.98662 173.3
[M+NH4]+ 411.02772 182.8
[M+K]+ 431.95706 160.0
[M+H-H2O]+ 375.99116 171.9
[M+HCOO]- 437.99210 182.5
[M+CH3COO]- 452.00775 223.1
[M+Na-2H]- 413.96857 170.0
[M]+ 392.99335 204.3
[M]- 392.99445 204.3
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

patents stripe