CID 71144

Pafenolol

Structural Information

Molecular Formula
C18H31N3O3
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)NC(C)C)O
InChI
InChI=1S/C18H31N3O3/c1-13(2)20-11-16(22)12-24-17-7-5-15(6-8-17)9-10-19-18(23)21-14(3)4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H2,19,21,23)
InChIKey
PKWZWSXSCKVUJB-UHFFFAOYSA-N
Compound name
1-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-3-propan-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

371
Patents

337.23654 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.24382 186.5
[M+Na]+ 360.22576 187.0
[M-H]- 336.22926 187.4
[M+NH4]+ 355.27036 198.2
[M+K]+ 376.19970 185.6
[M+H-H2O]+ 320.23380 178.1
[M+HCOO]- 382.23474 206.4
[M+CH3COO]- 396.25039 219.8
[M+Na-2H]- 358.21121 184.7
[M]+ 337.23599 186.7
[M]- 337.23709 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe