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]+ 300.98186 157.2
[M+Na]+ 322.96380 170.3
[M-H]- 298.96730 164.6
[M+NH4]+ 318.00840 175.9
[M+K]+ 338.93774 156.5
[M+H-H2O]+ 282.97184 160.6
[M+HCOO]- 344.97278 180.1
[M+CH3COO]- 358.98843 192.2
[M+Na-2H]- 320.94925 167.0
[M]+ 299.97403 180.2
[M]- 299.97513 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.