CID 9905233

Cmi-977

Structural Information

Molecular Formula
C16H19FN2O4
SMILES
C1C[C@H](O[C@@H]1COC2=CC=C(C=C2)F)C#CCCN(C(=O)N)O
InChI
InChI=1S/C16H19FN2O4/c17-12-4-6-13(7-5-12)22-11-15-9-8-14(23-15)3-1-2-10-19(21)16(18)20/h4-7,14-15,21H,2,8-11H2,(H2,18,20)/t14-,15+/m1/s1
InChIKey
YANONWCPCKIWEC-CABCVRRESA-N
Compound name
1-[4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

213
Patents

322.13287 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14015 174.7
[M+Na]+ 345.12209 181.1
[M-H]- 321.12559 177.0
[M+NH4]+ 340.16669 186.2
[M+K]+ 361.09603 177.5
[M+H-H2O]+ 305.13013 159.9
[M+HCOO]- 367.13107 189.0
[M+CH3COO]- 381.14672 214.0
[M+Na-2H]- 343.10754 172.9
[M]+ 322.13232 167.5
[M]- 322.13342 167.5
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