CID 29976111

5-chloro-7-nitro-2,3-dihydro-1,3-benzoxazol-2-one

Structural Information

Molecular Formula
C7H3ClN2O4
SMILES
C1=C(C=C(C2=C1NC(=O)O2)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H3ClN2O4/c8-3-1-4-6(14-7(11)9-4)5(2-3)10(12)13/h1-2H,(H,9,11)
InChIKey
CRZGVTHVMCEWRC-UHFFFAOYSA-N
Compound name
5-chloro-7-nitro-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

213.97813 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.98541 136.4
[M+Na]+ 236.96735 148.2
[M-H]- 212.97085 140.2
[M+NH4]+ 232.01195 154.9
[M+K]+ 252.94129 141.0
[M+H-H2O]+ 196.97539 136.2
[M+HCOO]- 258.97633 156.8
[M+CH3COO]- 272.99198 174.3
[M+Na-2H]- 234.95280 146.4
[M]+ 213.97758 139.7
[M]- 213.97868 139.7
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