CID 24808326

1012367-55-3

Structural Information

Molecular Formula
C7H5IN2O
SMILES
C1=CC2=C(C(=C1)I)C(=NO2)N
InChI
InChI=1S/C7H5IN2O/c8-4-2-1-3-5-6(4)7(9)10-11-5/h1-3H,(H2,9,10)
InChIKey
DBKORJSVHOFMLV-UHFFFAOYSA-N
Compound name
4-iodo-1,2-benzoxazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

259.94467 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.95195 135.1
[M+Na]+ 282.93389 139.4
[M-H]- 258.93739 132.6
[M+NH4]+ 277.97849 151.4
[M+K]+ 298.90783 143.5
[M+H-H2O]+ 242.94193 125.6
[M+HCOO]- 304.94287 155.4
[M+CH3COO]- 318.95852 146.0
[M+Na-2H]- 280.91934 132.1
[M]+ 259.94412 134.3
[M]- 259.94522 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe