CID 476513

Pa-1282

Structural Information

Molecular Formula
C13H12ClN5O4
SMILES
C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])NC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H12ClN5O4/c14-8-1-3-9(4-2-8)15-12(20)16-10-5-18-6-11(19(21)22)17-13(18)23-7-10/h1-4,6,10H,5,7H2,(H2,15,16,20)/t10-/m0/s1
InChIKey
QVTKKKOHGKZJSZ-JTQLQIEISA-N
Compound name
1-(4-chlorophenyl)-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.05777 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.06505 171.2
[M+Na]+ 360.04699 176.4
[M-H]- 336.05049 176.5
[M+NH4]+ 355.09159 182.2
[M+K]+ 376.02093 169.3
[M+H-H2O]+ 320.05503 167.1
[M+HCOO]- 382.05597 187.8
[M+CH3COO]- 396.07162 204.1
[M+Na-2H]- 358.03244 178.5
[M]+ 337.05722 170.0
[M]- 337.05832 170.0
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

No patent data available for this compound.