CID 5775

Phentolamine

Structural Information

Molecular Formula

C₁₇H₁₉N₃O

SMILES

CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O

InChI

InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)

InChIKey

MRBDMNSDAVCSSF-UHFFFAOYSA-N

Compound name

3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 9233
References: 21804
Patents: 281.1528 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	282.16008	165.2
[M+Na]+	304.14202	170.9
[M-H]-	280.14552	171.0
[M+NH4]+	299.18662	178.6
[M+K]+	320.11596	165.7
[M+H-H2O]+	264.15006	155.5
[M+HCOO]-	326.15100	185.4
[M+CH3COO]-	340.16665	175.6
[M+Na-2H]-	302.12747	168.0
[M]+	281.15225	162.2
[M]-	281.15335	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe