CID 3057955

2-propanol, 1-((1-methylethyl)amino)-3-(2-(1h-pyrrol-2-yl)phenoxy)-, (e)-2-butenedioate (2:1) (salt)

Structural Information

Molecular Formula
C16H22N2O2
SMILES
CC(C)NCC(COC1=CC=CC=C1C2=CC=CN2)O
InChI
InChI=1S/C16H22N2O2/c1-12(2)18-10-13(19)11-20-16-8-4-3-6-14(16)15-7-5-9-17-15/h3-9,12-13,17-19H,10-11H2,1-2H3
InChIKey
UDJLEGSMNJWBRK-UHFFFAOYSA-N
Compound name
1-(propan-2-ylamino)-3-[2-(1H-pyrrol-2-yl)phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

274.16812 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.17540 166.0
[M+Na]+ 297.15734 169.9
[M-H]- 273.16084 168.2
[M+NH4]+ 292.20194 180.5
[M+K]+ 313.13128 166.0
[M+H-H2O]+ 257.16538 157.9
[M+HCOO]- 319.16632 185.6
[M+CH3COO]- 333.18197 197.3
[M+Na-2H]- 295.14279 166.9
[M]+ 274.16757 164.6
[M]- 274.16867 164.6
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