CID 465216

Pa-653

Structural Information

Molecular Formula
C17H21N3O4
SMILES
CC(C)(C)C1=CC=C(C=C1)CO[C@H]2CN3C=C(N=C3OC2)[N+](=O)[O-]
InChI
InChI=1S/C17H21N3O4/c1-17(2,3)13-6-4-12(5-7-13)10-23-14-8-19-9-15(20(21)22)18-16(19)24-11-14/h4-7,9,14H,8,10-11H2,1-3H3/t14-/m0/s1
InChIKey
JXLQETUQSQDOTD-AWEZNQCLSA-N
Compound name
(6S)-6-[(4-tert-butylphenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

331.1532 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16048 178.1
[M+Na]+ 354.14242 183.5
[M-H]- 330.14592 183.6
[M+NH4]+ 349.18702 189.7
[M+K]+ 370.11636 177.5
[M+H-H2O]+ 314.15046 174.0
[M+HCOO]- 376.15140 195.2
[M+CH3COO]- 390.16705 203.5
[M+Na-2H]- 352.12787 184.9
[M]+ 331.15265 178.3
[M]- 331.15375 178.3
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

patents stripe