CID 43157845

1187767-30-1

Structural Information

Molecular Formula
C12H13N3O2
SMILES
CCC1=C(C(=NN1)N)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C12H13N3O2/c1-2-8-11(12(13)15-14-8)7-3-4-9-10(5-7)17-6-16-9/h3-5H,2,6H2,1H3,(H3,13,14,15)
InChIKey
HOIKFVDINPZEHS-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-5-ethyl-1H-pyrazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.108046 150.3
[M+Na]+ 254.089988 159.6
[M-H]- 230.093494 155.7
[M+NH4]+ 249.134593 166.6
[M+K]+ 270.063928 157.5
[M+H-H2O]+ 214.098030 143.6
[M+HCOO]- 276.098971 170.1
[M+CH3COO]- 290.114621 163.0
[M+Na-2H]- 252.075436 154.0
[M]+ 231.10022142 150.6
[M]- 231.10131858 150.6
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

No patent data available for this compound.