CID 43559309

1334148-18-3

Structural Information

Molecular Formula
C12H13N3O3
SMILES
CC1=NC(=NO1)C(C2=CC3=C(C=C2)OCCO3)N
InChI
InChI=1S/C12H13N3O3/c1-7-14-12(15-18-7)11(13)8-2-3-9-10(6-8)17-5-4-16-9/h2-3,6,11H,4-5,13H2,1H3
InChIKey
KXWHQIWLFAZMHN-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.09569 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.10297 155.5
[M+Na]+ 270.08491 163.2
[M-H]- 246.08841 162.0
[M+NH4]+ 265.12951 168.0
[M+K]+ 286.05885 163.7
[M+H-H2O]+ 230.09295 147.3
[M+HCOO]- 292.09389 172.7
[M+CH3COO]- 306.10954 167.4
[M+Na-2H]- 268.07036 161.2
[M]+ 247.09514 156.3
[M]- 247.09624 156.3
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.