CID 43447913

3-(3-bromopropyl)-5-nitro-2,3-dihydro-1,3-benzoxazol-2-one

Structural Information

Molecular Formula
C10H9BrN2O4
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])N(C(=O)O2)CCCBr
InChI
InChI=1S/C10H9BrN2O4/c11-4-1-5-12-8-6-7(13(15)16)2-3-9(8)17-10(12)14/h2-3,6H,1,4-5H2
InChIKey
CSWZOAHKUYSXRZ-UHFFFAOYSA-N
Compound name
3-(3-bromopropyl)-5-nitro-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.97458 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.981856 157.2
[M+Na]+ 322.963798 170.3
[M-H]- 298.967304 164.6
[M+NH4]+ 318.008403 175.9
[M+K]+ 338.937738 156.5
[M+H-H2O]+ 282.971840 160.6
[M+HCOO]- 344.972781 180.1
[M+CH3COO]- 358.988431 192.2
[M+Na-2H]- 320.949246 167.0
[M]+ 299.97403142 180.2
[M]- 299.97512858 180.2
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.