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

9241
References

23815
Patents

281.1528 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

No patent data available for this compound.