CID 46399

64037-26-9

Structural Information

Molecular Formula
C7H7N3O
SMILES
C1=CC2=C(C=C1N)N=C(O2)N
InChI
InChI=1S/C7H7N3O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,8H2,(H2,9,10)
InChIKey
KGVVXUNDDIZWEL-UHFFFAOYSA-N
Compound name
1,3-benzoxazole-2,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

149.05891 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.066186 125.3
[M+Na]+ 172.048128 136.4
[M-H]- 148.051634 129.6
[M+NH4]+ 167.092733 146.3
[M+K]+ 188.022068 134.5
[M+H-H2O]+ 132.056170 119.2
[M+HCOO]- 194.057111 151.6
[M+CH3COO]- 208.072761 140.5
[M+Na-2H]- 170.033576 134.5
[M]+ 149.05836142 125.6
[M]- 149.05945858 125.6
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