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]+ 275.175396 166.0
[M+Na]+ 297.157338 169.9
[M-H]- 273.160844 168.2
[M+NH4]+ 292.201943 180.5
[M+K]+ 313.131278 166.0
[M+H-H2O]+ 257.165380 157.9
[M+HCOO]- 319.166321 185.6
[M+CH3COO]- 333.181971 197.3
[M+Na-2H]- 295.142786 166.9
[M]+ 274.16757142 164.6
[M]- 274.16866858 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