CID 148787

Nbp-801

Structural Information

Molecular Formula
C16H25N3O4
SMILES
CC(=O)C1=C(C=CC(=C1)NC(=O)N)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C16H25N3O4/c1-10(20)13-7-11(19-15(17)22)5-6-14(13)23-9-12(21)8-18-16(2,3)4/h5-7,12,18,21H,8-9H2,1-4H3,(H3,17,19,22)
InChIKey
JEQPRXXJGYCINZ-UHFFFAOYSA-N
Compound name
[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.1845 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.19178 177.8
[M+Na]+ 346.17372 180.8
[M-H]- 322.17722 179.1
[M+NH4]+ 341.21832 190.0
[M+K]+ 362.14766 179.7
[M+H-H2O]+ 306.18176 170.5
[M+HCOO]- 368.18270 197.5
[M+CH3COO]- 382.19835 215.6
[M+Na-2H]- 344.15917 177.7
[M]+ 323.18395 177.4
[M]- 323.18505 177.4
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

No patent data available for this compound.