CID 3057953

2-(2-(3-tert-butylamino-2-hydroxypropoxy)-phenyl)-pyrrol-fumarat [german]

Structural Information

Molecular Formula
C17H24N2O2
SMILES
CC(C)(C)NCC(COC1=CC=CC=C1C2=CC=CN2)O
InChI
InChI=1S/C17H24N2O2/c1-17(2,3)19-11-13(20)12-21-16-9-5-4-7-14(16)15-8-6-10-18-15/h4-10,13,18-20H,11-12H2,1-3H3
InChIKey
ZBDCIORMFGOYQY-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-[2-(1H-pyrrol-2-yl)phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

288.18378 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.19106 170.6
[M+Na]+ 311.17300 174.9
[M-H]- 287.17650 172.9
[M+NH4]+ 306.21760 184.8
[M+K]+ 327.14694 170.8
[M+H-H2O]+ 271.18104 163.0
[M+HCOO]- 333.18198 189.3
[M+CH3COO]- 347.19763 199.2
[M+Na-2H]- 309.15845 173.1
[M]+ 288.18323 169.6
[M]- 288.18433 169.6
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