CID 2687

Cgp 12177

Structural Information

Molecular Formula
C14H21N3O3
SMILES
CC(C)(C)NCC(COC1=CC=CC2=C1NC(=O)N2)O
InChI
InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)
InChIKey
UMQUQWCJKFOUGV-UHFFFAOYSA-N
Compound name
4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

576
References

1794
Patents

279.1583 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.165576 165.5
[M+Na]+ 302.147518 172.8
[M-H]- 278.151024 163.9
[M+NH4]+ 297.192123 179.7
[M+K]+ 318.121458 168.2
[M+H-H2O]+ 262.155560 158.8
[M+HCOO]- 324.156501 182.5
[M+CH3COO]- 338.172151 194.9
[M+Na-2H]- 300.132966 170.2
[M]+ 279.15775142 166.1
[M]- 279.15884858 166.1
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